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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/Researcher-569bc741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Researcher-569bc741/inputs/seq.fa: 1 curr_seq: _CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGUCUUCCAGACAAGAGUGCAGGGAAUCUGGAAGAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((((....)).......))))))))))_ nucl1: 13, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_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: 1 Temperature: 0.950000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_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: 1 Temperature: 1.000000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_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: 1 Temperature: 1.350000 Total energy: 262.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 262.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481294 (E_RNA) where: Base-Base interactions energy: -1.106 where: short stacking energy: -1.106 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 407.927 (S_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: 2 Temperature: 0.900000 Total energy: -308.671862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.671862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.401747 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.171 local terms energy: -105.848435 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 4.730 (S_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: 2 Temperature: 0.950000 Total energy: -368.242629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.787932 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.688 local terms energy: -110.340752 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -22.131 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -260.134728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.134728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262259 (E_RNA) where: Base-Base interactions energy: -174.995 where: short stacking energy: -58.482 Base-Backbone interact. energy: -0.583 local terms energy: -87.684114 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -371.233429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021193 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -130.198 Base-Backbone interact. energy: 2.136 local terms energy: -110.127292 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -30.011 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -342.755952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.880192 (E_RNA) where: Base-Base interactions energy: -232.900 where: short stacking energy: -84.888 Base-Backbone interact. energy: -2.068 local terms energy: -107.911711 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -21.234 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -295.111195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.111195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.388205 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.125 local terms energy: -96.825758 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -221.286043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067755 (E_RNA) where: Base-Base interactions energy: -136.643 where: short stacking energy: -59.743 Base-Backbone interact. energy: -0.280 local terms energy: -92.144662 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -280.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.232693 (E_RNA) where: Base-Base interactions energy: -190.106 where: short stacking energy: -66.191 Base-Backbone interact. energy: 0.091 local terms energy: -92.217644 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 1.648 (S_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: 2 Temperature: 1.300000 Total energy: -252.418336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.418336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.663543 (E_RNA) where: Base-Base interactions energy: -163.427 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.154 local terms energy: -91.081969 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 2.245 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -203.272994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326042 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -47.958 Base-Backbone interact. energy: 5.075 local terms energy: -70.642081 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -325.284156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.421052 (E_RNA) where: Base-Base interactions energy: -224.267 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.049 local terms energy: -103.104765 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -376.728287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065573 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.099 local terms energy: -110.069162 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -24.230 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -281.619800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.619800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.559157 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.461 local terms energy: -97.453575 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 7.939 (S_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: 3 Temperature: 1.050000 Total energy: -387.655156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.655156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.855662 (E_RNA) where: Base-Base interactions energy: -267.726 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.230 local terms energy: -119.899150 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.867159 (E_RNA) where: Base-Base interactions energy: -244.238 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.590 local terms energy: -114.038716 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -316.249307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938543 (E_RNA) where: Base-Base interactions energy: -225.639 where: short stacking energy: -91.012 Base-Backbone interact. energy: 1.624 local terms energy: -93.924309 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -252.633255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463917 (E_RNA) where: Base-Base interactions energy: -166.019 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.179 local terms energy: -92.266099 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -321.302074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427285 (E_RNA) where: Base-Base interactions energy: -222.954 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.442 local terms energy: -98.031229 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -20.192 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -324.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057279 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -88.543 Base-Backbone interact. energy: 2.751 local terms energy: -99.297360 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -296.107394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.107394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.923901 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.292 local terms energy: -90.331349 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 2.817 (S_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: 4 Temperature: 0.900000 Total energy: -390.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.713398 (E_RNA) where: Base-Base interactions energy: -268.475 where: short stacking energy: -109.227 Base-Backbone interact. energy: 2.911 local terms energy: -125.149072 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -26.354 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: 4 Temperature: 0.950000 Total energy: -336.281911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.281911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683886 (E_RNA) where: Base-Base interactions energy: -230.636 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.038 local terms energy: -108.009144 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -388.595178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.905078 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.617 local terms energy: -119.207796 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -297.314368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.314368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.713961 (E_RNA) where: Base-Base interactions energy: -197.557 where: short stacking energy: -76.330 Base-Backbone interact. energy: -1.227 local terms energy: -99.929860 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 1.400 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -374.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.965985 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -104.620 Base-Backbone interact. energy: 0.400 local terms energy: -117.128496 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -331.630914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.630914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232583 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.438 local terms energy: -108.610955 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 2.602 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -360.180964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.180964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.429879 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.196 local terms energy: -116.282517 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -307.564225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.564225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.452425 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.094 local terms energy: -101.058384 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -335.733187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.173757 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -99.002 Base-Backbone interact. energy: 1.172 local terms energy: -120.623944 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -347.756486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.214699 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -103.681 Base-Backbone interact. energy: 0.514 local terms energy: -115.318082 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -27.973 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -384.857116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.857116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.310248 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -121.138 Base-Backbone interact. energy: 0.818 local terms energy: -117.825669 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -30.595 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -415.257324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.257324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.372685 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.116 local terms energy: -127.235171 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -32.847 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: 5 Temperature: 1.000000 Total energy: -331.030980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.030980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.051887 (E_RNA) where: Base-Base interactions energy: -240.165 where: short stacking energy: -95.103 Base-Backbone interact. energy: 0.754 local terms energy: -97.641755 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -390.815665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959416 (E_RNA) where: Base-Base interactions energy: -268.634 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.022 local terms energy: -122.303680 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.864 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -309.981490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.981490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707260 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.431 local terms energy: -107.872256 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -352.660005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.660005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.780819 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -94.023 Base-Backbone interact. energy: 1.955 local terms energy: -104.086569 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -21.391 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -348.084837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.902902 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.091 local terms energy: -117.818196 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -362.567754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.567754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818227 (E_RNA) where: Base-Base interactions energy: -253.859 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.926 local terms energy: -108.033470 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -31.246 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -328.950659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.950659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.385979 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.123 local terms energy: -101.905887 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -325.675317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.421326 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -88.847 Base-Backbone interact. energy: -1.185 local terms energy: -109.458643 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -23.183 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -421.865441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.865441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.186280 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.679 local terms energy: -135.533273 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -384.178928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.178928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.849293 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.406 local terms energy: -125.108273 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -388.619224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.619224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208905 (E_RNA) where: Base-Base interactions energy: -265.435 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.028 local terms energy: -123.745460 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -348.281541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.281541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619929 (E_RNA) where: Base-Base interactions energy: -244.782 where: short stacking energy: -92.050 Base-Backbone interact. energy: -1.781 local terms energy: -104.056937 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 2.338 (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: 6 Temperature: 1.100000 Total energy: -368.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357785 (E_RNA) where: Base-Base interactions energy: -256.561 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.105 local terms energy: -111.692405 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -309.245368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.245368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042215 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.185 local terms energy: -99.385846 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 3.797 (S_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: 6 Temperature: 1.200000 Total energy: -351.729376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.729376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.215392 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.207 local terms energy: -105.381064 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -331.617389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040813 (E_RNA) where: Base-Base interactions energy: -226.700 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.052 local terms energy: -108.288116 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -311.926856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.411591 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.478 local terms energy: -96.083381 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 3.485 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -321.100773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.586455 (E_RNA) where: Base-Base interactions energy: -223.152 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.422 local terms energy: -98.012551 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -420.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.187995 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -121.311 Base-Backbone interact. energy: -1.421 local terms energy: -130.744515 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.860 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: 7 Temperature: 0.950000 Total energy: -395.698598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.698598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.145296 (E_RNA) where: Base-Base interactions energy: -282.644 where: short stacking energy: -123.567 Base-Backbone interact. energy: 3.085 local terms energy: -116.586332 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -372.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.073408 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.159 local terms energy: -118.958866 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -27.273 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -383.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185093 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.420 local terms energy: -111.410025 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -384.203867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.331405 (E_RNA) where: Base-Base interactions energy: -259.919 where: short stacking energy: -121.510 Base-Backbone interact. energy: -1.080 local terms energy: -124.331592 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -365.559135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658496 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.115 local terms energy: -100.802626 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.918 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -306.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979802 (E_RNA) where: Base-Base interactions energy: -204.493 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.222 local terms energy: -106.264019 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 4.746 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -354.564625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.122642 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.131 local terms energy: -102.108293 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -329.385102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.385102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.821073 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -88.418 Base-Backbone interact. energy: -0.391 local terms energy: -100.791877 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -322.338767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.338767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.595171 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.263 local terms energy: -103.409420 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -417.571472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.825211 (E_RNA) where: Base-Base interactions energy: -282.608 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.259 local terms energy: -134.957927 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -30.777 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -396.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.105154 (E_RNA) where: Base-Base interactions energy: -270.637 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.253 local terms energy: -126.214796 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -29.424 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: 8 Temperature: 1.000000 Total energy: -386.025337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.329010 (E_RNA) where: Base-Base interactions energy: -263.988 where: short stacking energy: -110.538 Base-Backbone interact. energy: 1.108 local terms energy: -123.448928 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -388.279291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.279291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.680763 (E_RNA) where: Base-Base interactions energy: -260.957 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.175 local terms energy: -127.548125 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -26.369 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -370.828200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.828200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.996424 (E_RNA) where: Base-Base interactions energy: -264.358 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.110 local terms energy: -106.528264 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.707 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: 8 Temperature: 1.150000 Total energy: -375.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042494 (E_RNA) where: Base-Base interactions energy: -259.286 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.486 local terms energy: -119.271025 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 3.807 (S_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: 8 Temperature: 1.200000 Total energy: -372.762809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040225 (E_RNA) where: Base-Base interactions energy: -250.352 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.835 local terms energy: -121.853247 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -30.260 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -342.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.439416 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.617 local terms energy: -104.154535 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -329.023320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.023320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253179 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -82.496 Base-Backbone interact. energy: -1.613 local terms energy: -104.405513 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.013178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.013178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.855801 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.344 local terms energy: -105.302734 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -409.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.949447 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.002 local terms energy: -134.210261 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -402.465390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.465390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.575337 (E_RNA) where: Base-Base interactions energy: -274.344 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.492 local terms energy: -127.738935 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -391.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380011 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.064 local terms energy: -120.290752 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -27.508 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -388.388727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.106552 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.163 local terms energy: -127.534501 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -32.827 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -363.474190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.474190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709853 (E_RNA) where: Base-Base interactions energy: -250.496 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.796 local terms energy: -112.417475 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -367.373765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.373765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.778119 (E_RNA) where: Base-Base interactions energy: -249.023 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.021 local terms energy: -118.734251 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -31.675 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -364.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.583659 (E_RNA) where: Base-Base interactions energy: -251.073 where: short stacking energy: -114.259 Base-Backbone interact. energy: 0.828 local terms energy: -114.338803 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -331.034408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.525235 (E_RNA) where: Base-Base interactions energy: -219.856 where: short stacking energy: -88.492 Base-Backbone interact. energy: -1.083 local terms energy: -111.585635 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -334.651061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.989441 (E_RNA) where: Base-Base interactions energy: -221.868 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.320 local terms energy: -112.801404 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -26.116 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -318.867586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.867586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.573433 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -88.241 Base-Backbone interact. energy: -1.215 local terms energy: -97.605121 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -414.776739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.776739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.025245 (E_RNA) where: Base-Base interactions energy: -288.494 where: short stacking energy: -116.460 Base-Backbone interact. energy: 2.122 local terms energy: -128.653911 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -397.853662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.853662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.995594 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.118 local terms energy: -126.375777 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -400.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.369572 (E_RNA) where: Base-Base interactions energy: -273.839 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.811 local terms energy: -125.719924 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -31.954 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -391.114539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.182731 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.005 local terms energy: -118.123433 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -380.789451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.145317 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.630 local terms energy: -120.921453 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -364.894009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379214 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.460 local terms energy: -116.764821 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -337.421367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.576869 (E_RNA) where: Base-Base interactions energy: -226.434 where: short stacking energy: -98.641 Base-Backbone interact. energy: 2.637 local terms energy: -114.779748 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -338.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.219903 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.354 local terms energy: -116.180136 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 5.383 (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: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -333.866034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.866034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.237785 (E_RNA) where: Base-Base interactions energy: -231.951 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.199 local terms energy: -102.088535 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -21.436 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -312.617728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.617728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.912748 (E_RNA) where: Base-Base interactions energy: -216.457 where: short stacking energy: -79.737 Base-Backbone interact. energy: -1.312 local terms energy: -95.143356 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -22.207 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: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -411.350783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.350783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.447308 (E_RNA) where: Base-Base interactions energy: -281.849 where: short stacking energy: -120.456 Base-Backbone interact. energy: -1.033 local terms energy: -128.564799 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -30.089 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: 11 Temperature: 0.950000 Total energy: -390.140404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.490401 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -119.859 Base-Backbone interact. energy: -1.014 local terms energy: -126.186542 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -31.982 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: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -388.346556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467979 (E_RNA) where: Base-Base interactions energy: -285.182 where: short stacking energy: -114.629 Base-Backbone interact. energy: 1.306 local terms energy: -104.591782 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -388.929970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.046357 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.445 local terms energy: -118.691972 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -389.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404596 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.094 local terms energy: -123.400788 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -351.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342936 (E_RNA) where: Base-Base interactions energy: -228.401 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.172 local terms energy: -123.770184 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -361.784480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.966761 (E_RNA) where: Base-Base interactions energy: -246.025 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.243 local terms energy: -115.699122 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -332.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.092657 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.112 local terms energy: -106.235197 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -312.247388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.247388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588029 (E_RNA) where: Base-Base interactions energy: -226.402 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.818 local terms energy: -85.367859 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -314.193389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854053 (E_RNA) where: Base-Base interactions energy: -212.559 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.426 local terms energy: -101.868908 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -410.681416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.681416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.981085 (E_RNA) where: Base-Base interactions energy: -275.575 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.053 local terms energy: -135.352841 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -402.475265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.475265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.803174 (E_RNA) where: Base-Base interactions energy: -279.220 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.020 local terms energy: -123.563356 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -397.001693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.001693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.079822 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.057 local terms energy: -127.155858 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -390.087138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166009 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.323 local terms energy: -121.829057 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -370.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.882040 (E_RNA) where: Base-Base interactions energy: -268.133 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.568 local terms energy: -102.180820 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -366.351208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.351208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605479 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.134 local terms energy: -113.790868 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -25.934 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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -364.621670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.796087 (E_RNA) where: Base-Base interactions energy: -258.698 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.005 local terms energy: -106.093923 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -31.887 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -354.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587414 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -108.424 Base-Backbone interact. energy: 0.440 local terms energy: -95.545080 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -319.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430859 (E_RNA) where: Base-Base interactions energy: -224.758 where: short stacking energy: -82.999 Base-Backbone interact. energy: 0.296 local terms energy: -95.969514 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -18.474 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -344.955178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.955178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.364075 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.368 local terms energy: -96.948212 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -402.056716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.056716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.366707 (E_RNA) where: Base-Base interactions energy: -268.640 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.165 local terms energy: -133.561262 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -33.060 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: 13 Temperature: 0.950000 Total energy: -405.492911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.492911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.524450 (E_RNA) where: Base-Base interactions energy: -280.739 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.064 local terms energy: -124.721233 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -403.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.817771 (E_RNA) where: Base-Base interactions energy: -273.924 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.412 local terms energy: -129.481977 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -396.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.601126 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.019 local terms energy: -131.312419 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -375.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.912360 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.887 local terms energy: -119.409448 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -365.158790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.158790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.328151 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.369 local terms energy: -113.233027 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -24.825 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -363.769017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.769017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054964 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.886 local terms energy: -103.428069 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -355.201875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.201875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.300622 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.020 local terms energy: -97.425496 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -317.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.856132 (E_RNA) where: Base-Base interactions energy: -211.734 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.245 local terms energy: -107.876895 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 2.336 (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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -309.778545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.806836 (E_RNA) where: Base-Base interactions energy: -218.678 where: short stacking energy: -96.601 Base-Backbone interact. energy: 0.434 local terms energy: -95.562391 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -416.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109776 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.556 local terms energy: -138.956844 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -401.576512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.576512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.765605 (E_RNA) where: Base-Base interactions energy: -277.776 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.025 local terms energy: -123.963714 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -397.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321881 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.098 local terms energy: -128.067981 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -35.126 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -396.444507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.444507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.493483 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -112.247 Base-Backbone interact. energy: 0.944 local terms energy: -129.169871 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -375.803427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911359 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.116 local terms energy: -119.224520 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -28.865 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -371.550369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.550369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129835 (E_RNA) where: Base-Base interactions energy: -261.108 where: short stacking energy: -119.509 Base-Backbone interact. energy: 0.793 local terms energy: -111.814818 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -372.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.059717 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.176 local terms energy: -115.981074 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -354.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.568653 (E_RNA) where: Base-Base interactions energy: -249.419 where: short stacking energy: -99.589 Base-Backbone interact. energy: 0.009 local terms energy: -105.159355 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -332.183502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.183502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.569041 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.809 local terms energy: -97.886958 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -26.405 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -302.176840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706925 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.038 local terms energy: -97.781546 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -407.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.152248 (E_RNA) where: Base-Base interactions energy: -275.000 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.046 local terms energy: -133.105783 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.571 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -399.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173927 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.035 local terms energy: -127.564648 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -389.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.665191 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.136 local terms energy: -126.342927 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -35.347 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -397.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460415 (E_RNA) where: Base-Base interactions energy: -282.979 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.049 local terms energy: -115.431926 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -386.295998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.295998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335668 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.341 local terms energy: -112.066791 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.867 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -370.280412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.280412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.369196 (E_RNA) where: Base-Base interactions energy: -259.652 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.062 local terms energy: -110.655354 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -355.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.780880 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.207 local terms energy: -108.482806 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -25.573 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -357.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415316 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.008 local terms energy: -112.814030 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -29.656 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: 15 Temperature: 1.300000 Total energy: -323.726581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.456654 (E_RNA) where: Base-Base interactions energy: -215.990 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.013 local terms energy: -110.453122 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -308.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.877936 (E_RNA) where: Base-Base interactions energy: -206.980 where: short stacking energy: -79.219 Base-Backbone interact. energy: -1.757 local terms energy: -103.140972 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -404.971289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095854 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.080 local terms energy: -128.759735 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -397.768113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.843073 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.011 local terms energy: -132.828120 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -407.309507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.309507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.392238 (E_RNA) where: Base-Base interactions energy: -281.150 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.048 local terms energy: -126.194138 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -378.372691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.774079 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.019 local terms energy: -126.170142 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -385.841182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.841182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322610 (E_RNA) where: Base-Base interactions energy: -259.170 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.379 local terms energy: -126.773645 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.229 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: 16 Temperature: 1.150000 Total energy: -364.447152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.447152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.454498 (E_RNA) where: Base-Base interactions energy: -248.138 where: short stacking energy: -102.615 Base-Backbone interact. energy: -1.601 local terms energy: -114.715775 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -377.376306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.813166 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.076 local terms energy: -130.461804 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -328.763369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.728065 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.374 local terms energy: -97.321829 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -344.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847351 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.034 local terms energy: -106.795696 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -28.564 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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -318.856838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.856838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.362790 (E_RNA) where: Base-Base interactions energy: -222.715 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.148 local terms energy: -96.499797 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -19.153 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -409.247841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.247841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.771932 (E_RNA) where: Base-Base interactions energy: -274.739 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.013 local terms energy: -135.020489 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.436 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -409.917008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.263396 (E_RNA) where: Base-Base interactions energy: -281.262 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.002 local terms energy: -128.999493 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -391.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.041346 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.309 local terms energy: -120.780030 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -394.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.776137 (E_RNA) where: Base-Base interactions energy: -266.619 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.009 local terms energy: -128.147622 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -376.896286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096758 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -108.473 Base-Backbone interact. energy: 0.528 local terms energy: -123.545988 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -380.522011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.615000 (E_RNA) where: Base-Base interactions energy: -263.609 where: short stacking energy: -112.352 Base-Backbone interact. energy: 0.254 local terms energy: -117.259916 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -354.619596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.995058 (E_RNA) where: Base-Base interactions energy: -236.793 where: short stacking energy: -94.290 Base-Backbone interact. energy: 0.158 local terms energy: -118.360463 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -349.450365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.897796 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -99.113 Base-Backbone interact. energy: 1.108 local terms energy: -115.178869 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -312.806296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.761786 (E_RNA) where: Base-Base interactions energy: -206.921 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.346 local terms energy: -111.494799 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -308.502715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.972275 (E_RNA) where: Base-Base interactions energy: -217.428 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.098 local terms energy: -91.446769 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -405.917566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.917566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.007522 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.101 local terms energy: -123.673605 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -35.638 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -406.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327850 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.098 local terms energy: -138.838179 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.177 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -392.831756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029663 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.029 local terms energy: -122.658612 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -388.631426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867928 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.002 local terms energy: -129.955140 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.686 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -380.953789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061606 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.368 local terms energy: -116.354653 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -27.215 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -381.413882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.413882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720877 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -117.723 Base-Backbone interact. energy: 0.290 local terms energy: -131.717010 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -35.624 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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -354.088425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.088425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.322429 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -95.727 Base-Backbone interact. energy: -1.195 local terms energy: -108.907593 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -356.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.455373 (E_RNA) where: Base-Base interactions energy: -248.474 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.014 local terms energy: -107.966978 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -363.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189794 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.421 local terms energy: -112.898891 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -26.664 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -327.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864722 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.198 local terms energy: -95.093186 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -18.666 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: 19 Temperature: 0.900000 Total energy: -408.641026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.641026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.106387 (E_RNA) where: Base-Base interactions energy: -272.482 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.173 local terms energy: -136.451419 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.655 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -398.328613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.531207 (E_RNA) where: Base-Base interactions energy: -269.905 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.068 local terms energy: -128.558555 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.870 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -382.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606443 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.089 local terms energy: -123.412232 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -29.425 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -389.778651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914933 (E_RNA) where: Base-Base interactions energy: -265.641 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.064 local terms energy: -124.209737 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -373.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524913 (E_RNA) where: Base-Base interactions energy: -257.152 where: short stacking energy: -101.998 Base-Backbone interact. energy: 0.182 local terms energy: -116.554584 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -378.307050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.379171 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -106.297 Base-Backbone interact. energy: -1.600 local terms energy: -103.145484 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -23.482 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -352.476521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.476521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804513 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -92.111 Base-Backbone interact. energy: -1.605 local terms energy: -112.346643 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -352.572334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.572334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604837 (E_RNA) where: Base-Base interactions energy: -242.561 where: short stacking energy: -95.743 Base-Backbone interact. energy: 0.442 local terms energy: -110.485491 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -23.877 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -338.671808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.671808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724500 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.329 local terms energy: -108.812999 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -307.613754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.613754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.016920 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.031 local terms energy: -98.567737 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -416.586000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.586000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.695322 (E_RNA) where: Base-Base interactions energy: -284.111 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.027 local terms energy: -132.557248 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -34.533 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -407.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.723394 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -118.786 Base-Backbone interact. energy: -0.006 local terms energy: -134.009175 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -402.436420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.731644 (E_RNA) where: Base-Base interactions energy: -281.161 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.075 local terms energy: -121.496353 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -388.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507169 (E_RNA) where: Base-Base interactions energy: -264.981 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.124 local terms energy: -123.402147 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -383.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459580 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -107.580 Base-Backbone interact. energy: 0.889 local terms energy: -115.313282 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -377.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997392 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.557 local terms energy: -113.561658 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -357.714919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.714919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.095764 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.044 local terms energy: -125.472253 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 2.381 (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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -367.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495605 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.468 local terms energy: -117.618204 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -334.114087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.915706 (E_RNA) where: Base-Base interactions energy: -230.399 where: short stacking energy: -93.598 Base-Backbone interact. energy: 0.206 local terms energy: -104.722546 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -337.981330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.209432 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -104.566 Base-Backbone interact. energy: 0.337 local terms energy: -105.615766 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 2.228 (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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -421.420204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.436709 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.002 local terms energy: -135.672063 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.670 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -398.929289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.929289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340613 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.088 local terms energy: -128.543316 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -400.558529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.558529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.725833 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.012 local terms energy: -131.048723 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -377.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.853147 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -106.370 Base-Backbone interact. energy: 0.065 local terms energy: -119.738268 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -29.681 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -369.661402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.902158 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -99.018 Base-Backbone interact. energy: 0.042 local terms energy: -124.500126 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -346.398618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479599 (E_RNA) where: Base-Base interactions energy: -239.865 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.257 local terms energy: -106.357824 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -341.294238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.294238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.718116 (E_RNA) where: Base-Base interactions energy: -237.236 where: short stacking energy: -93.838 Base-Backbone interact. energy: 1.333 local terms energy: -105.814211 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -349.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096439 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -99.269 Base-Backbone interact. energy: 1.873 local terms energy: -112.543681 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -343.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066298 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.488 local terms energy: -103.186580 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -296.598910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.598910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.850156 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -84.500 Base-Backbone interact. energy: 0.370 local terms energy: -99.224403 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -414.264353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.482250 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -121.938 Base-Backbone interact. energy: 1.603 local terms energy: -141.568218 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -34.692 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -402.068009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.068009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423893 (E_RNA) where: Base-Base interactions energy: -270.307 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.245 local terms energy: -131.871540 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.063 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -400.920453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.920453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138820 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.585 local terms energy: -125.266144 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -34.380 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: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -397.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.803627 (E_RNA) where: Base-Base interactions energy: -269.246 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.014 local terms energy: -128.542959 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -37.397 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -370.112905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271828 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -112.903 Base-Backbone interact. energy: 0.622 local terms energy: -118.917342 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -29.040 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -384.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.150775 (E_RNA) where: Base-Base interactions energy: -269.146 where: short stacking energy: -122.881 Base-Backbone interact. energy: 0.550 local terms energy: -120.554492 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -330.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899046 (E_RNA) where: Base-Base interactions energy: -222.488 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.359 local terms energy: -109.052274 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -365.236830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333493 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -111.803 Base-Backbone interact. energy: 0.246 local terms energy: -111.109996 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -29.923 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -341.265034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.658222 (E_RNA) where: Base-Base interactions energy: -237.305 where: short stacking energy: -100.908 Base-Backbone interact. energy: 0.037 local terms energy: -107.390504 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -323.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.734937 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.178 local terms energy: -93.974079 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -20.888 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -412.035417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.035417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.359375 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.589 local terms energy: -131.868494 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -398.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.091837 (E_RNA) where: Base-Base interactions energy: -284.314 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.212 local terms energy: -113.566452 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -33.251 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -391.562468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.779450 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.122 local terms energy: -130.008777 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -392.000926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.372087 (E_RNA) where: Base-Base interactions energy: -272.460 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.278 local terms energy: -119.634007 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -30.195 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -389.829145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.098079 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.055 local terms energy: -129.172953 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -378.807713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665342 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -112.504 Base-Backbone interact. energy: 0.211 local terms energy: -118.003359 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 1.858 (S_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: 23 Temperature: 1.200000 Total energy: -352.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.278528 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -95.700 Base-Backbone interact. energy: 0.183 local terms energy: -112.415742 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -25.299 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -327.740313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.740313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.461686 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.696 local terms energy: -105.822940 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -25.819 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -337.187449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.605777 (E_RNA) where: Base-Base interactions energy: -236.343 where: short stacking energy: -91.606 Base-Backbone interact. energy: 0.043 local terms energy: -101.305746 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -338.445341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073052 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.162 local terms energy: -101.053736 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -23.245 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -404.533732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.533732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.709284 (E_RNA) where: Base-Base interactions energy: -275.703 where: short stacking energy: -120.131 Base-Backbone interact. energy: -0.300 local terms energy: -128.705808 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -404.716437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.962834 (E_RNA) where: Base-Base interactions energy: -279.965 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.429 local terms energy: -124.568226 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -401.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.940477 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.054 local terms energy: -135.445710 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.981 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -384.402578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.402578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.582218 (E_RNA) where: Base-Base interactions energy: -263.081 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.034 local terms energy: -121.467462 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.476 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: 24 Temperature: 1.100000 Total energy: -386.627411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854413 (E_RNA) where: Base-Base interactions energy: -270.049 where: short stacking energy: -111.052 Base-Backbone interact. energy: 1.473 local terms energy: -118.278146 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -30.136 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -380.340415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952938 (E_RNA) where: Base-Base interactions energy: -260.048 where: short stacking energy: -107.873 Base-Backbone interact. energy: -0.215 local terms energy: -120.690377 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.603 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -345.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.721450 (E_RNA) where: Base-Base interactions energy: -242.295 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.716 local terms energy: -104.710329 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -346.328001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.328001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.532268 (E_RNA) where: Base-Base interactions energy: -241.966 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.074 local terms energy: -104.493115 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -327.337635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.337635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.694108 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.508 local terms energy: -99.066879 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -361.653602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271004 (E_RNA) where: Base-Base interactions energy: -245.655 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.072 local terms energy: -116.544000 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -410.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.232365 (E_RNA) where: Base-Base interactions energy: -274.990 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.365 local terms energy: -134.877425 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.921 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: 25 Temperature: 0.950000 Total energy: -396.572838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.882257 (E_RNA) where: Base-Base interactions energy: -274.917 where: short stacking energy: -121.806 Base-Backbone interact. energy: 1.377 local terms energy: -123.342556 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -397.245602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.430413 (E_RNA) where: Base-Base interactions energy: -278.055 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.089 local terms energy: -119.286407 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -399.020142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.639314 (E_RNA) where: Base-Base interactions energy: -263.911 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.305 local terms energy: -135.422995 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -30.102 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -380.212570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.212570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.475028 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.016 local terms energy: -121.183986 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -373.006636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413198 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.006 local terms energy: -118.952298 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -29.680 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -337.042368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130004 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.294 local terms energy: -105.429792 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -339.179668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.324804 (E_RNA) where: Base-Base interactions energy: -228.847 where: short stacking energy: -93.651 Base-Backbone interact. energy: -1.512 local terms energy: -111.965998 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -327.337565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.337565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.551258 (E_RNA) where: Base-Base interactions energy: -231.377 where: short stacking energy: -93.091 Base-Backbone interact. energy: 1.593 local terms energy: -97.767390 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -18.163 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -324.655219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.655219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639659 (E_RNA) where: Base-Base interactions energy: -210.953 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.229 local terms energy: -116.457977 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 2.984 (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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -413.521691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.521691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.595655 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -124.849 Base-Backbone interact. energy: 0.405 local terms energy: -139.024329 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -411.009165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.263873 (E_RNA) where: Base-Base interactions energy: -282.614 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.009 local terms energy: -128.640736 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -407.145842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.145842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.232186 (E_RNA) where: Base-Base interactions energy: -273.847 where: short stacking energy: -121.757 Base-Backbone interact. energy: -0.336 local terms energy: -133.049795 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -392.852376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101423 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.296 local terms energy: -128.748534 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.878 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -368.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508305 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.004 local terms energy: -112.582269 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -28.049 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -381.223309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.520446 (E_RNA) where: Base-Base interactions energy: -257.216 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.122 local terms energy: -124.182483 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -30.245 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: 26 Temperature: 1.200000 Total energy: -338.414308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.414308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465290 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.328 local terms energy: -101.269960 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -322.273275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.386662 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -81.008 Base-Backbone interact. energy: -1.291 local terms energy: -114.905529 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -340.465252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.465252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.630903 (E_RNA) where: Base-Base interactions energy: -235.633 where: short stacking energy: -95.501 Base-Backbone interact. energy: -0.605 local terms energy: -104.393683 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -341.183498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.183498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.498587 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.978 local terms energy: -104.846017 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.985 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -411.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.060211 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.070 local terms energy: -131.675776 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -34.102 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: 27 Temperature: 0.950000 Total energy: -413.091087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.091087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.429995 (E_RNA) where: Base-Base interactions energy: -281.500 where: short stacking energy: -128.317 Base-Backbone interact. energy: 0.366 local terms energy: -132.296027 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.619 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -404.481243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934989 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.006 local terms energy: -127.404550 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -379.681707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707043 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.611 local terms energy: -109.590384 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -374.471148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.471148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.482187 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.185 local terms energy: -115.158466 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -384.963004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.340514 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.013 local terms energy: -119.957948 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -31.757 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -330.912026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.912026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.356284 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.240 local terms energy: -105.416028 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -359.479493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.479493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962692 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.832 local terms energy: -115.434824 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -331.909425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.909425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.178230 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -99.095 Base-Backbone interact. energy: -0.142 local terms energy: -114.042404 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -330.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.641719 (E_RNA) where: Base-Base interactions energy: -233.319 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.540 local terms energy: -96.782417 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -27.668 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -414.835177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.835177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038080 (E_RNA) where: Base-Base interactions energy: -284.610 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.011 local terms energy: -130.416439 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -415.096977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.096977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.326130 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -120.704 Base-Backbone interact. energy: -1.128 local terms energy: -138.901185 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -401.140163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.147433 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.052 local terms energy: -136.026998 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -391.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107672 (E_RNA) where: Base-Base interactions energy: -270.605 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.299 local terms energy: -121.203783 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -382.271624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.645384 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -115.096 Base-Backbone interact. energy: 2.363 local terms energy: -126.302965 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -383.513199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.513199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610203 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -105.664 Base-Backbone interact. energy: -0.190 local terms energy: -118.618840 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -364.485664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.485664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.681901 (E_RNA) where: Base-Base interactions energy: -260.237 where: short stacking energy: -105.980 Base-Backbone interact. energy: -1.963 local terms energy: -102.481267 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.451 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -336.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992061 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.142 local terms energy: -112.834794 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.156 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -334.129072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.075053 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.763 local terms energy: -102.724359 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 2.946 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -311.395153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.395153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.183305 (E_RNA) where: Base-Base interactions energy: -218.436 where: short stacking energy: -92.019 Base-Backbone interact. energy: 0.128 local terms energy: -93.875808 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -417.748323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.828885 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.040 local terms energy: -141.062798 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -34.893 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -410.907687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.907687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071253 (E_RNA) where: Base-Base interactions energy: -278.520 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.053 local terms energy: -132.498463 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.382 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: 29 Temperature: 1.000000 Total energy: -407.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.779581 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.128 local terms energy: -136.585378 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -387.478125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.478125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263152 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -120.709 Base-Backbone interact. energy: -1.257 local terms energy: -124.402778 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -369.924262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.924262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638893 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.902 local terms energy: -116.502819 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -29.032 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -372.450551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.450551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.698043 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.128 local terms energy: -125.479659 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -345.008810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.008810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.194374 (E_RNA) where: Base-Base interactions energy: -234.526 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.077 local terms energy: -110.591956 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -23.188 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -368.349221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.349221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431155 (E_RNA) where: Base-Base interactions energy: -252.856 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.214 local terms energy: -115.361225 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.286 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -330.008076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.008076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795515 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.536 local terms energy: -100.635461 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -26.034 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: 29 Temperature: 1.350000 Total energy: -333.832737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.832737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.260617 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.409 local terms energy: -104.694836 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -417.852525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.852525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020367 (E_RNA) where: Base-Base interactions energy: -281.438 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.022 local terms energy: -136.560199 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -405.999411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.999411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.563495 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -114.416 Base-Backbone interact. energy: 0.251 local terms energy: -128.410823 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -395.047516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.194651 (E_RNA) where: Base-Base interactions energy: -262.959 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.042 local terms energy: -132.194299 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -33.040 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -391.302085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.302085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406234 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.029 local terms energy: -124.357355 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -31.092 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: 30 Temperature: 1.100000 Total energy: -374.222760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.222760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620286 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.171 local terms energy: -127.385533 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -30.185 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -361.570204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.570204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777640 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.288 local terms energy: -105.235461 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -20.940 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -361.478085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.478085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.836901 (E_RNA) where: Base-Base interactions energy: -241.315 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.225 local terms energy: -120.296496 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -28.169 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -334.140089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.583544 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -103.136 Base-Backbone interact. energy: 2.289 local terms energy: -100.094548 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -27.389 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: 30 Temperature: 1.300000 Total energy: -349.150899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629575 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -92.114 Base-Backbone interact. energy: -0.379 local terms energy: -111.154262 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -23.095 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: 30 Temperature: 1.350000 Total energy: -338.068360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.137233 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.009 local terms energy: -100.816564 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.697 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -418.171266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.171266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.462253 (E_RNA) where: Base-Base interactions energy: -278.316 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.000 local terms energy: -140.146077 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -411.358367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.611774 (E_RNA) where: Base-Base interactions energy: -277.818 where: short stacking energy: -122.962 Base-Backbone interact. energy: -0.874 local terms energy: -132.920127 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -35.387 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: 31 Temperature: 1.000000 Total energy: -411.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.134927 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.349 local terms energy: -124.687128 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -386.128004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.389882 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.131 local terms energy: -121.310349 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -32.042 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -371.400381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.400381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545927 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.868 local terms energy: -107.528138 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.758 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -367.058034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.058034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158532 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.152 local terms energy: -114.068717 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -31.286 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -341.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.434417 (E_RNA) where: Base-Base interactions energy: -228.756 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.102 local terms energy: -112.577175 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.867 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -362.991831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.312485 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.118 local terms energy: -112.879212 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -320.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.489577 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.053 local terms energy: -106.248616 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 7.738 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -332.515410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.515410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.936305 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -93.485 Base-Backbone interact. energy: -0.228 local terms energy: -101.968625 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -419.539635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.539635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.641633 (E_RNA) where: Base-Base interactions energy: -287.429 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.608 local terms energy: -131.604143 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -34.876 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -402.911710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.911710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170432 (E_RNA) where: Base-Base interactions energy: -273.829 where: short stacking energy: -123.971 Base-Backbone interact. energy: -1.599 local terms energy: -127.741895 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -404.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.624128 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.402 local terms energy: -130.778023 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -395.001377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239520 (E_RNA) where: Base-Base interactions energy: -268.813 where: short stacking energy: -126.435 Base-Backbone interact. energy: -1.304 local terms energy: -125.122856 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -376.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.114006 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.053 local terms energy: -117.291185 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -30.790 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -359.509732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.509732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.723457 (E_RNA) where: Base-Base interactions energy: -248.957 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.232 local terms energy: -110.534349 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -28.100 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -331.565184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.961867 (E_RNA) where: Base-Base interactions energy: -227.281 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.466 local terms energy: -105.215190 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 1.397 (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: 32 Temperature: 1.250000 Total energy: -337.660474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.234437 (E_RNA) where: Base-Base interactions energy: -228.740 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.637 local terms energy: -108.857410 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -314.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.122085 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -93.917 Base-Backbone interact. energy: 0.099 local terms energy: -104.151455 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -337.325204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.325204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.626765 (E_RNA) where: Base-Base interactions energy: -236.638 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.254 local terms energy: -100.735077 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.078 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -418.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220974 (E_RNA) where: Base-Base interactions energy: -287.052 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.006 local terms energy: -131.162614 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -407.559375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.559375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.589428 (E_RNA) where: Base-Base interactions energy: -275.913 where: short stacking energy: -115.748 Base-Backbone interact. energy: -1.138 local terms energy: -130.538950 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -392.232106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.232106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.627537 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -118.333 Base-Backbone interact. energy: 0.423 local terms energy: -117.244179 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -33.941 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -392.964076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265983 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.524 local terms energy: -116.906720 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -390.016610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477016 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -101.095 Base-Backbone interact. energy: -0.209 local terms energy: -124.881144 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -352.289286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.289286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.382600 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.487 local terms energy: -110.535541 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -349.894342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.894342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779261 (E_RNA) where: Base-Base interactions energy: -230.822 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.088 local terms energy: -120.868983 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -344.898234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.898234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.835974 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.131 local terms energy: -109.510858 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -328.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.864565 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.142 local terms energy: -97.594744 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -326.495651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.495651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812560 (E_RNA) where: Base-Base interactions energy: -219.893 where: short stacking energy: -84.194 Base-Backbone interact. energy: -0.506 local terms energy: -106.413577 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -426.603514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.603514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.929093 (E_RNA) where: Base-Base interactions energy: -292.547 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.259 local terms energy: -134.123532 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.886219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.886219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.034524 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -112.001 Base-Backbone interact. energy: 0.318 local terms energy: -129.922470 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -394.370673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.500021 (E_RNA) where: Base-Base interactions energy: -280.239 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.359 local terms energy: -113.902432 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -391.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291722 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -112.924 Base-Backbone interact. energy: -1.689 local terms energy: -118.923532 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -378.930595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108076 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.305 local terms energy: -112.340624 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -384.014342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.014342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154642 (E_RNA) where: Base-Base interactions energy: -271.210 where: short stacking energy: -124.507 Base-Backbone interact. energy: 2.955 local terms energy: -115.898983 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -366.781096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.781096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495770 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.089 local terms energy: -127.654347 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.598 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -332.540793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.540793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792704 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -94.716 Base-Backbone interact. energy: -1.173 local terms energy: -111.500191 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -341.153087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.153087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.368669 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.413 local terms energy: -105.776439 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.564 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -322.765648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.765648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.108842 (E_RNA) where: Base-Base interactions energy: -216.975 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.436 local terms energy: -106.697442 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -419.095450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489390 (E_RNA) where: Base-Base interactions energy: -285.404 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.360 local terms energy: -133.725690 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -415.302207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577328 (E_RNA) where: Base-Base interactions energy: -291.319 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.061 local terms energy: -124.197039 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -386.663780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.702987 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.520 local terms energy: -123.527177 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -381.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.580446 (E_RNA) where: Base-Base interactions energy: -260.523 where: short stacking energy: -108.401 Base-Backbone interact. energy: -1.011 local terms energy: -120.046985 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.720 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -374.997617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374715 (E_RNA) where: Base-Base interactions energy: -259.972 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.144 local terms energy: -115.258618 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -32.114 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -382.298676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.298676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543660 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.007 local terms energy: -111.554427 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -34.395 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -340.961149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.961149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.335616 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.098 local terms energy: -110.493890 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -363.147699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.464841 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -105.566 Base-Backbone interact. energy: -0.053 local terms energy: -114.948603 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -323.434968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184866 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -95.289 Base-Backbone interact. energy: 0.178 local terms energy: -105.897483 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 2.750 (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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -350.445947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.445947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.884566 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.270 local terms energy: -110.493189 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -417.903016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.515882 (E_RNA) where: Base-Base interactions energy: -281.573 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.002 local terms energy: -136.941319 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -38.194 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -406.446941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.446941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.613147 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.775 local terms energy: -121.488107 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -25.117 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: 36 Temperature: 1.000000 Total energy: -390.054601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.054601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.183500 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.285 local terms energy: -125.295572 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -382.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707914 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.020 local terms energy: -118.220596 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -27.637 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -371.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.206851 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -121.487 Base-Backbone interact. energy: 0.477 local terms energy: -117.411064 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -376.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548505 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -119.968 Base-Backbone interact. energy: 0.849 local terms energy: -114.983164 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -31.196 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -364.547146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.547146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644798 (E_RNA) where: Base-Base interactions energy: -246.145 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.304 local terms energy: -118.195506 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -26.768 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -347.853846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.853846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.933127 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -95.387 Base-Backbone interact. energy: 0.654 local terms energy: -114.612410 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -341.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365246 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.346 local terms energy: -110.750020 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -330.466825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.466825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.269538 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -95.025 Base-Backbone interact. energy: -1.061 local terms energy: -98.461911 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -429.408148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.408148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614149 (E_RNA) where: Base-Base interactions energy: -293.272 where: short stacking energy: -125.596 Base-Backbone interact. energy: 0.585 local terms energy: -136.926897 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -36.896 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: 37 Temperature: 0.950000 Total energy: -398.908725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.114070 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.745 local terms energy: -128.950979 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -402.463289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.463289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.485800 (E_RNA) where: Base-Base interactions energy: -278.689 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.383 local terms energy: -123.413766 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -373.494731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.615420 (E_RNA) where: Base-Base interactions energy: -268.031 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.379 local terms energy: -105.205637 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -26.287 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -369.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098763 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.036 local terms energy: -113.793459 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -380.706819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.706819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827200 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.370 local terms energy: -114.414936 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -31.927 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: 37 Temperature: 1.200000 Total energy: -361.767090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.095983 (E_RNA) where: Base-Base interactions energy: -246.116 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.090 local terms energy: -115.889508 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -336.928594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.928594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378448 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.123 local terms energy: -121.338816 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -329.077597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.077597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172199 (E_RNA) where: Base-Base interactions energy: -229.044 where: short stacking energy: -89.910 Base-Backbone interact. energy: 1.780 local terms energy: -106.908501 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 5.095 (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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -335.807991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.807991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.496659 (E_RNA) where: Base-Base interactions energy: -243.182 where: short stacking energy: -105.336 Base-Backbone interact. energy: 0.756 local terms energy: -96.070319 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -414.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459861 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.139 local terms energy: -127.014550 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -417.558011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.558011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.679548 (E_RNA) where: Base-Base interactions energy: -290.939 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.012 local terms energy: -126.728282 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -389.978967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.052669 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -114.479 Base-Backbone interact. energy: 1.530 local terms energy: -126.472235 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.984 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -392.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.489166 (E_RNA) where: Base-Base interactions energy: -274.965 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.605 local terms energy: -116.919107 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -401.833759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.833759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.085744 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.490 local terms energy: -135.072081 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -382.520283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985910 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.233 local terms energy: -123.807557 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -371.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.498023 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.033 local terms energy: -110.716901 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -343.399704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.399704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.608045 (E_RNA) where: Base-Base interactions energy: -242.737 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.457 local terms energy: -100.414565 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -328.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.717572 (E_RNA) where: Base-Base interactions energy: -228.526 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.245 local terms energy: -101.946514 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -315.614541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.614541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.074774 (E_RNA) where: Base-Base interactions energy: -221.358 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.272 local terms energy: -97.445098 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 3.460 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -407.497844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.544903 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -122.898 Base-Backbone interact. energy: 0.094 local terms energy: -137.318592 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -34.194 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -418.711028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.883518 (E_RNA) where: Base-Base interactions energy: -286.544 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.010 local terms energy: -132.329131 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -388.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.796944 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.442 local terms energy: -119.017950 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -405.382253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.382253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.978604 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.003 local terms energy: -127.296344 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -33.723 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -383.862502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.862502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.916583 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -101.288 Base-Backbone interact. energy: -1.092 local terms energy: -117.709678 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -356.366477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.581762 (E_RNA) where: Base-Base interactions energy: -246.297 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.334 local terms energy: -109.950597 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -381.971737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.971737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.991810 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.072 local terms energy: -113.163398 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -326.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.275863 (E_RNA) where: Base-Base interactions energy: -219.652 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.979 local terms energy: -107.644752 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -22.632 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -329.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089989 (E_RNA) where: Base-Base interactions energy: -220.482 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.125 local terms energy: -110.482387 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 1.787 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -312.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.109563 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -86.433 Base-Backbone interact. energy: 0.324 local terms energy: -109.725111 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -407.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.385980 (E_RNA) where: Base-Base interactions energy: -299.279 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.516 local terms energy: -107.590798 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -403.369244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.369244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.526559 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.151 local terms energy: -131.300058 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -401.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.178095 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.170 local terms energy: -130.781053 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -35.804 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -375.969374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.141293 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.491 local terms energy: -110.563513 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -373.281685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.281685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696412 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.063 local terms energy: -118.440922 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -360.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907202 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.053 local terms energy: -116.070997 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -355.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.021728 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.227 local terms energy: -96.187671 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -26.754 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -351.304767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.606438 (E_RNA) where: Base-Base interactions energy: -236.939 where: short stacking energy: -100.272 Base-Backbone interact. energy: 0.006 local terms energy: -114.673423 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -338.376564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.376564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483331 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.603 local terms energy: -108.523479 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -344.153404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.153404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454669 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.732 local terms energy: -112.823598 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -26.008 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: 41 Temperature: 0.900000 Total energy: -413.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.393866 (E_RNA) where: Base-Base interactions energy: -278.954 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.046 local terms energy: -134.394299 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -35.401 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -404.234634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.293104 (E_RNA) where: Base-Base interactions energy: -270.926 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.003 local terms energy: -133.363850 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -394.353335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.353335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.386752 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.007 local terms energy: -130.238068 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.323 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -400.429943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.429943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.541571 (E_RNA) where: Base-Base interactions energy: -268.959 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.006 local terms energy: -131.577081 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -35.150 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -374.884399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.269384 (E_RNA) where: Base-Base interactions energy: -253.936 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.578 local terms energy: -120.755045 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -29.116 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -378.317275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.317275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.605755 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.058 local terms energy: -114.260162 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -30.585 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -364.599599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.899742 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.375 local terms energy: -119.201905 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -353.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.087111 (E_RNA) where: Base-Base interactions energy: -250.683 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.090 local terms energy: -103.313199 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -318.196014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.309277 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -96.488 Base-Backbone interact. energy: 0.084 local terms energy: -90.982768 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 2.113 (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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -313.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.417902 (E_RNA) where: Base-Base interactions energy: -217.777 where: short stacking energy: -96.158 Base-Backbone interact. energy: -0.066 local terms energy: -97.574659 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -21.436 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -416.015114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.015114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.370048 (E_RNA) where: Base-Base interactions energy: -287.188 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.367 local terms energy: -128.814961 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -36.641 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -404.876851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.876851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.497266 (E_RNA) where: Base-Base interactions energy: -267.340 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.163 local terms energy: -137.994129 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -403.839710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.888796 (E_RNA) where: Base-Base interactions energy: -278.329 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.039 local terms energy: -125.521531 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -30.958 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: 42 Temperature: 1.050000 Total energy: -386.028914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294287 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -117.395 Base-Backbone interact. energy: 1.483 local terms energy: -131.369549 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -373.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126266 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -109.217 Base-Backbone interact. energy: -0.992 local terms energy: -111.059685 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -30.899 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -362.579238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.579238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745951 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.087 local terms energy: -108.499660 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -368.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.312736 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.146 local terms energy: -115.074492 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -32.967 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -352.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068785 (E_RNA) where: Base-Base interactions energy: -246.876 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.720 local terms energy: -105.472216 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -28.485 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -318.135238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.135238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.232188 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.022 local terms energy: -113.720680 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -325.764368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.764368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072897 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.545 local terms energy: -100.162347 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 3.309 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -415.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.965726 (E_RNA) where: Base-Base interactions energy: -274.689 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.003 local terms energy: -141.274119 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.869 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: 43 Temperature: 0.950000 Total energy: -397.477778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.477778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.130241 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.007 local terms energy: -131.580258 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -399.812813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033434 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.233 local terms energy: -128.659319 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -391.363803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.363803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561547 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -122.246 Base-Backbone interact. energy: 0.272 local terms energy: -121.343029 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -30.553 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -384.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408719 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.060 local terms energy: -112.687188 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -33.852 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -363.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463229 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -98.873 Base-Backbone interact. energy: 0.590 local terms energy: -110.801171 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -374.711407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882306 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.964 local terms energy: -113.765071 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -332.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974212 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.257 local terms energy: -101.012853 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -342.227859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.227859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.389312 (E_RNA) where: Base-Base interactions energy: -247.060 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.143 local terms energy: -95.185996 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -26.110 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -345.661021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988009 (E_RNA) where: Base-Base interactions energy: -245.270 where: short stacking energy: -101.972 Base-Backbone interact. energy: 3.744 local terms energy: -106.461964 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -25.287 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: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -405.004303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.004303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099324 (E_RNA) where: Base-Base interactions energy: -278.855 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.119 local terms energy: -126.125184 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -404.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.328882 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.007 local terms energy: -127.693697 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -36.783 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -407.006565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.006565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.387961 (E_RNA) where: Base-Base interactions energy: -277.128 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.054 local terms energy: -130.206669 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -399.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.831217 (E_RNA) where: Base-Base interactions energy: -271.135 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.412 local terms energy: -128.284484 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -34.033 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -375.549270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942473 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.036 local terms energy: -126.996362 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -381.473411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.765548 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.418 local terms energy: -108.821602 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -381.875932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.875932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.229954 (E_RNA) where: Base-Base interactions energy: -263.471 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.196 local terms energy: -118.562765 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -321.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789801 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.128 local terms energy: -102.365600 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -340.224061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.224061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800163 (E_RNA) where: Base-Base interactions energy: -234.448 where: short stacking energy: -93.251 Base-Backbone interact. energy: 0.977 local terms energy: -107.329126 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -333.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.520706 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.096 local terms energy: -104.270560 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -397.790627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.790627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175646 (E_RNA) where: Base-Base interactions energy: -269.216 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.698 local terms energy: -128.261744 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -409.273453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.273453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.641241 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.620 local terms energy: -129.438720 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -396.518090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530679 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.050 local terms energy: -125.209380 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -393.193989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537490 (E_RNA) where: Base-Base interactions energy: -273.305 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.018 local terms energy: -120.214860 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -36.806 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -381.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610447 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.380 local terms energy: -128.752979 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.263 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -367.176503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.672826 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.055 local terms energy: -111.787288 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -25.524 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -370.617844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.617844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.429438 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.350 local terms energy: -112.401389 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -28.875 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -344.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090360 (E_RNA) where: Base-Base interactions energy: -233.865 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.198 local terms energy: -111.027631 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -306.873045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.873045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.536562 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -72.527 Base-Backbone interact. energy: 3.553 local terms energy: -93.999024 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -13.965 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -334.037045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.037045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.484054 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -102.441 Base-Backbone interact. energy: 0.287 local terms energy: -98.565931 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -403.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.168094 (E_RNA) where: Base-Base interactions energy: -278.845 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.469 local terms energy: -123.854052 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -26.213 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -402.132075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.132075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464508 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.220 local terms energy: -130.455964 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -26.642 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -406.907849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.907849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111473 (E_RNA) where: Base-Base interactions energy: -277.260 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.022 local terms energy: -129.828778 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.300 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: 46 Temperature: 1.050000 Total energy: -387.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.554326 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.103 local terms energy: -134.703226 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -382.908259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.908259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196671 (E_RNA) where: Base-Base interactions energy: -264.260 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.206 local terms energy: -118.730691 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -373.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.220635 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.003 local terms energy: -109.995171 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -361.635970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.635970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.891655 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.106 local terms energy: -111.886275 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -25.323 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -346.716190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.716190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.954815 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -97.693 Base-Backbone interact. energy: -0.227 local terms energy: -109.833695 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -26.259 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: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -346.088305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751865 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.086 local terms energy: -100.024891 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -29.574 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -314.705136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491027 (E_RNA) where: Base-Base interactions energy: -219.433 where: short stacking energy: -93.459 Base-Backbone interact. energy: -0.195 local terms energy: -98.862675 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -404.157937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.157937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.175987 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -123.284 Base-Backbone interact. energy: 0.264 local terms energy: -133.295415 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -413.101737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.101737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.224356 (E_RNA) where: Base-Base interactions energy: -281.518 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.093 local terms energy: -131.613759 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -35.651 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -410.035146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.035146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.507738 (E_RNA) where: Base-Base interactions energy: -271.257 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.010 local terms energy: -139.241033 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -399.807096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.296153 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.322 local terms energy: -131.207149 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -33.869 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -377.209816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348955 (E_RNA) where: Base-Base interactions energy: -259.568 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.979 local terms energy: -116.801726 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -369.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.732287 (E_RNA) where: Base-Base interactions energy: -257.075 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.250 local terms energy: -112.407724 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -31.365 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -375.473709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.473709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.797560 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.061 local terms energy: -111.680050 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -347.642704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.642704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.025742 (E_RNA) where: Base-Base interactions energy: -238.797 where: short stacking energy: -84.849 Base-Backbone interact. energy: 1.291 local terms energy: -110.519497 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -21.722 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -338.217122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.744367 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -91.125 Base-Backbone interact. energy: -0.333 local terms energy: -104.178721 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -23.489 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -297.153878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.153878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190508 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.093 local terms energy: -92.042554 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 4.037 (S_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: 48 Temperature: 0.900000 Total energy: -417.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.540667 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.121 local terms energy: -143.800307 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.888 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -401.294257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.294257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.397088 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.032 local terms energy: -133.007725 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.469 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -395.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395923 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.466 local terms energy: -122.497389 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -32.663 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -387.193235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.251652 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.011 local terms energy: -114.605842 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -32.594 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -386.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.051076 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -115.941 Base-Backbone interact. energy: 0.118 local terms energy: -121.605190 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -373.331268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.773807 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.127 local terms energy: -116.892490 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -371.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.688473 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -104.346 Base-Backbone interact. energy: 0.039 local terms energy: -116.884212 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -29.747 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -328.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.717911 (E_RNA) where: Base-Base interactions energy: -223.168 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.289 local terms energy: -111.261403 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -341.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157612 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.079 local terms energy: -106.446678 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -310.716303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429441 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.645 local terms energy: -94.604835 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -402.214578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.214578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321623 (E_RNA) where: Base-Base interactions energy: -269.191 where: short stacking energy: -121.733 Base-Backbone interact. energy: -0.157 local terms energy: -132.973107 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.831 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: 49 Temperature: 0.950000 Total energy: -405.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.694201 (E_RNA) where: Base-Base interactions energy: -277.963 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.164 local terms energy: -127.566848 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -395.176816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.176816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253088 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.039 local terms energy: -130.892417 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -391.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395879 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.108 local terms energy: -125.743647 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -393.792907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.792907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.956123 (E_RNA) where: Base-Base interactions energy: -269.454 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.005 local terms energy: -124.497308 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -378.535560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.003917 (E_RNA) where: Base-Base interactions energy: -258.759 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.011 local terms energy: -120.234395 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -333.947424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.947424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633202 (E_RNA) where: Base-Base interactions energy: -227.668 where: short stacking energy: -96.081 Base-Backbone interact. energy: 0.409 local terms energy: -108.374276 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -364.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659500 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.310 local terms energy: -116.093253 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -25.124 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -315.169645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.169645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.214879 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.752 local terms energy: -94.009622 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -339.056179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.899820 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.794 local terms energy: -111.716308 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -410.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005011 (E_RNA) where: Base-Base interactions energy: -281.047 where: short stacking energy: -123.429 Base-Backbone interact. energy: 0.788 local terms energy: -130.745536 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -407.248841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.248841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.422309 (E_RNA) where: Base-Base interactions energy: -272.472 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.011 local terms energy: -134.939186 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -400.034450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372817 (E_RNA) where: Base-Base interactions energy: -274.263 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.562 local terms energy: -125.548444 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -391.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.529629 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -112.811 Base-Backbone interact. energy: -0.109 local terms energy: -129.961417 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -387.655378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.655378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.916379 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -112.474 Base-Backbone interact. energy: 1.478 local terms energy: -127.059589 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -383.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.611611 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.010 local terms energy: -127.263793 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -341.534867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.534867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.748659 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -90.974 Base-Backbone interact. energy: 0.483 local terms energy: -110.887314 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -346.649640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.649640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.546163 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -102.049 Base-Backbone interact. energy: -1.020 local terms energy: -104.434973 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -329.412207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.412207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055258 (E_RNA) where: Base-Base interactions energy: -228.152 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.381 local terms energy: -103.522182 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 2.643 (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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -315.267764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.132565 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -85.901 Base-Backbone interact. energy: -1.081 local terms energy: -102.611260 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -19.196 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -408.406804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.406804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.528135 (E_RNA) where: Base-Base interactions energy: -266.894 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.043 local terms energy: -141.590552 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -35.623 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -414.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.725692 (E_RNA) where: Base-Base interactions energy: -286.644 where: short stacking energy: -123.689 Base-Backbone interact. energy: 2.969 local terms energy: -131.050751 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -405.905224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.200701 (E_RNA) where: Base-Base interactions energy: -280.853 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.052 local terms energy: -125.296265 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -390.898609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.898609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.048961 (E_RNA) where: Base-Base interactions energy: -264.306 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.111 local terms energy: -126.631809 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -380.427221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.879547 (E_RNA) where: Base-Base interactions energy: -250.450 where: short stacking energy: -103.800 Base-Backbone interact. energy: 0.323 local terms energy: -130.753140 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -368.703436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.703436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.825609 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.030 local terms energy: -112.372768 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -354.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749720 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.914 local terms energy: -104.575663 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -338.101051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.101051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.431487 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.572 local terms energy: -119.772811 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -342.044684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.044684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673606 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.782 local terms energy: -100.244337 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -21.059 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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -324.737211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.386957 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.013 local terms energy: -102.202812 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -22.281 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -418.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.730685 (E_RNA) where: Base-Base interactions energy: -292.568 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.019 local terms energy: -126.143462 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -426.667420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.667420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.971724 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -129.572 Base-Backbone interact. energy: 0.148 local terms energy: -131.367794 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -399.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.380981 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.086 local terms energy: -135.333398 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -402.545329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.545329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.063712 (E_RNA) where: Base-Base interactions energy: -276.382 where: short stacking energy: -119.480 Base-Backbone interact. energy: 0.871 local terms energy: -127.552320 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -31.834 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -382.322184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.322184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735560 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.184 local terms energy: -116.270802 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -35.721 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -371.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709216 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.224 local terms energy: -115.560809 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -27.160 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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -340.679457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.978314 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -102.459 Base-Backbone interact. energy: 0.076 local terms energy: -97.586614 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -25.406 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -331.218651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.218651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191014 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -97.125 Base-Backbone interact. energy: 2.209 local terms energy: -105.807344 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -324.394076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.394076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.507538 (E_RNA) where: Base-Base interactions energy: -219.118 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.601 local terms energy: -106.789228 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 2.113 (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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -330.346086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.346086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947699 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -88.779 Base-Backbone interact. energy: -1.260 local terms energy: -99.791588 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -26.991 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -414.828198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.828198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.005080 (E_RNA) where: Base-Base interactions energy: -282.941 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.113 local terms energy: -131.951324 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -408.545663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.759467 (E_RNA) where: Base-Base interactions energy: -273.542 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.022 local terms energy: -135.194781 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.909 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -392.225940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.225940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.699177 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.699 local terms energy: -127.640583 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -30.604 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -386.427254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.427254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477359 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.209 local terms energy: -118.016202 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -28.292 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -392.388574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.388574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.664366 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.021 local terms energy: -128.890734 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -34.742 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -369.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122347 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.451 local terms energy: -122.159840 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -335.825309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.825309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.621368 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.166 local terms energy: -108.642136 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -337.377468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.377468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.843217 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.108 local terms energy: -120.892249 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -348.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.482786 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -101.238 Base-Backbone interact. energy: -1.052 local terms energy: -103.122688 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -23.731 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -314.320164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.320164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.957690 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -89.522 Base-Backbone interact. energy: 0.377 local terms energy: -101.248087 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 3.638 (S_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: 54 Temperature: 0.900000 Total energy: -421.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.395216 (E_RNA) where: Base-Base interactions energy: -288.741 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.424 local terms energy: -132.229373 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -412.604879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.785040 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.164 local terms energy: -138.878150 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.432 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -383.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890508 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -103.103 Base-Backbone interact. energy: 0.319 local terms energy: -126.715086 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -390.540985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.540985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555271 (E_RNA) where: Base-Base interactions energy: -264.907 where: short stacking energy: -102.840 Base-Backbone interact. energy: 1.591 local terms energy: -127.238430 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -374.717200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088735 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -116.143 Base-Backbone interact. energy: 0.246 local terms energy: -111.292667 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.039 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -383.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287965 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.367 local terms energy: -118.595521 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -373.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157448 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -111.597 Base-Backbone interact. energy: 0.948 local terms energy: -114.524351 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -26.436 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -370.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100690 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.121 local terms energy: -110.564418 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -341.647734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.647734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.201567 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -92.401 Base-Backbone interact. energy: 0.875 local terms energy: -115.481489 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -308.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002285 (E_RNA) where: Base-Base interactions energy: -214.371 where: short stacking energy: -85.187 Base-Backbone interact. energy: 1.183 local terms energy: -97.814597 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -418.465967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.465967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.659762 (E_RNA) where: Base-Base interactions energy: -284.974 where: short stacking energy: -124.654 Base-Backbone interact. energy: 2.222 local terms energy: -135.907561 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -406.885508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.964496 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.550 local terms energy: -122.126766 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -390.993106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.040618 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.760 local terms energy: -113.292427 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -397.464940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508509 (E_RNA) where: Base-Base interactions energy: -271.837 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.115 local terms energy: -125.556014 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -387.970219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.970219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051039 (E_RNA) where: Base-Base interactions energy: -265.539 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.022 local terms energy: -122.490072 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -33.627 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -373.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249691 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -103.822 Base-Backbone interact. energy: -0.026 local terms energy: -119.540428 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -346.888526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.888526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797409 (E_RNA) where: Base-Base interactions energy: -234.871 where: short stacking energy: -100.667 Base-Backbone interact. energy: -0.223 local terms energy: -114.703756 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 2.909 (S_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: 55 Temperature: 1.250000 Total energy: -358.092295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.092295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.124126 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.089 local terms energy: -106.986374 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 1.032 (S_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: 55 Temperature: 1.300000 Total energy: -356.352080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.352080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922463 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.555 local terms energy: -102.503141 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -317.485029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.485029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.731563 (E_RNA) where: Base-Base interactions energy: -214.831 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.087 local terms energy: -105.813956 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -412.703271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.703271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.835443 (E_RNA) where: Base-Base interactions energy: -292.762 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.475 local terms energy: -119.597835 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.614 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -412.132458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.234325 (E_RNA) where: Base-Base interactions energy: -276.286 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.284 local terms energy: -135.663610 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -33.951 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -388.831607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.831607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.169898 (E_RNA) where: Base-Base interactions energy: -273.034 where: short stacking energy: -102.915 Base-Backbone interact. energy: 1.547 local terms energy: -117.683001 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -383.725791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649431 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.376 local terms energy: -111.821807 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -390.063326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.189496 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.952 local terms energy: -120.744730 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -31.997 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -376.549222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622625 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.321 local terms energy: -119.693774 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -29.584 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -349.216132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.216132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427013 (E_RNA) where: Base-Base interactions energy: -240.730 where: short stacking energy: -95.775 Base-Backbone interact. energy: 0.771 local terms energy: -109.467664 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -21.457 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: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -345.830733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.830733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.898385 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -103.326 Base-Backbone interact. energy: 1.698 local terms energy: -107.297519 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -29.042 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -344.730515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.629527 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -89.579 Base-Backbone interact. energy: 1.226 local terms energy: -106.159198 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -27.384 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -333.464352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.464352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.921785 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.167 local terms energy: -105.184849 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -408.876691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.891673 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -120.030 Base-Backbone interact. energy: 1.528 local terms energy: -140.735090 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -422.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.563979 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.005 local terms energy: -126.075802 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -36.146 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: 57 Temperature: 1.000000 Total energy: -386.584981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.584981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.658452 (E_RNA) where: Base-Base interactions energy: -262.254 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.246 local terms energy: -124.158935 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -398.733930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009130 (E_RNA) where: Base-Base interactions energy: -279.771 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.259 local terms energy: -118.978569 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -25.939 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -383.031186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.721531 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.045 local terms energy: -124.985668 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -372.682339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323916 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -117.131 Base-Backbone interact. energy: -0.379 local terms energy: -110.861060 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -30.548 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -331.501190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.501190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.793877 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.186 local terms energy: -102.080676 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -368.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.122127 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.392 local terms energy: -110.871774 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.409 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -349.922761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.922761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166895 (E_RNA) where: Base-Base interactions energy: -247.029 where: short stacking energy: -103.661 Base-Backbone interact. energy: 0.391 local terms energy: -103.529248 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -319.315805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.315805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.428528 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -91.633 Base-Backbone interact. energy: -1.558 local terms energy: -97.865328 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -412.291034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.291034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.406129 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.002 local terms energy: -132.954287 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -38.139 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -407.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.909744 (E_RNA) where: Base-Base interactions energy: -284.032 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.017 local terms energy: -123.860103 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -416.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.165260 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -123.314 Base-Backbone interact. energy: 0.594 local terms energy: -120.885898 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -368.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.691296 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.086 local terms energy: -115.127967 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -25.846 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -384.761272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.761272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.100431 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.063 local terms energy: -126.316505 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -366.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050963 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -110.983 Base-Backbone interact. energy: -0.552 local terms energy: -110.588021 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -28.199 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -360.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850909 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.088 local terms energy: -105.824482 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -343.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.356567 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.377 local terms energy: -119.242806 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -335.448587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.448587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.840353 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.309 local terms energy: -107.550654 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -24.085 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -306.046416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025216 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -86.295 Base-Backbone interact. energy: -1.521 local terms energy: -104.209136 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -415.946834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.946834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.070328 (E_RNA) where: Base-Base interactions energy: -284.440 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.189 local terms energy: -131.440811 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -415.127379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.127379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.384970 (E_RNA) where: Base-Base interactions energy: -285.677 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.543 local terms energy: -129.164083 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -31.791 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: 59 Temperature: 1.000000 Total energy: -399.339810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.657744 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.005 local terms energy: -125.838636 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -375.640506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360788 (E_RNA) where: Base-Base interactions energy: -255.576 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.009 local terms energy: -120.776676 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.212 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -369.983184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069261 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.563 local terms energy: -108.160448 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -31.570 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -382.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403836 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.050 local terms energy: -126.579888 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -347.019158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.715072 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.089 local terms energy: -116.889722 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.189 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -353.772835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.772835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.805423 (E_RNA) where: Base-Base interactions energy: -235.491 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.004 local terms energy: -119.310429 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -327.242723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.242723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.586292 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.206 local terms energy: -95.247826 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -299.332980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.332980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.178098 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.508 local terms energy: -83.797210 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -419.185500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.185500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.526243 (E_RNA) where: Base-Base interactions energy: -291.838 where: short stacking energy: -126.793 Base-Backbone interact. energy: 1.242 local terms energy: -128.929967 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -415.188922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.377540 (E_RNA) where: Base-Base interactions energy: -278.485 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.540 local terms energy: -136.352554 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -404.438223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.438223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.673225 (E_RNA) where: Base-Base interactions energy: -282.192 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.751 local terms energy: -121.729453 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -34.413 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -389.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658562 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -118.098 Base-Backbone interact. energy: 0.659 local terms energy: -132.839918 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -34.848 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: 60 Temperature: 1.100000 Total energy: -394.025283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.025283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268170 (E_RNA) where: Base-Base interactions energy: -268.622 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.003 local terms energy: -125.642754 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -369.878277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.878277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.040557 (E_RNA) where: Base-Base interactions energy: -262.042 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.237 local terms energy: -107.761509 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -374.871216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.871216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971363 (E_RNA) where: Base-Base interactions energy: -259.481 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.108 local terms energy: -115.381645 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -32.477 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -347.167639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330430 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.596 local terms energy: -104.837990 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -333.616931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.616931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.982379 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -97.234 Base-Backbone interact. energy: 0.424 local terms energy: -93.045087 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -303.262062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.262062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.743606 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -75.001 Base-Backbone interact. energy: 0.079 local terms energy: -97.962303 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.263 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: 61 Temperature: 0.900000 Total energy: -405.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.903052 (E_RNA) where: Base-Base interactions energy: -276.342 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.302 local terms energy: -129.259221 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -30.224 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -394.309148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.611979 (E_RNA) where: Base-Base interactions energy: -271.065 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.043 local terms energy: -123.504081 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -390.521053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.521053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.713671 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -115.099 Base-Backbone interact. energy: 1.935 local terms energy: -122.433652 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.918 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -400.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690216 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.110 local terms energy: -130.660886 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -30.907 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -389.796864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.796864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161432 (E_RNA) where: Base-Base interactions energy: -264.208 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.033 local terms energy: -125.920190 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -374.114333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.114333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.261104 (E_RNA) where: Base-Base interactions energy: -264.041 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.129 local terms energy: -110.091071 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -32.094 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -359.248870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749486 (E_RNA) where: Base-Base interactions energy: -233.532 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.030 local terms energy: -126.187306 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -357.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894504 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.113 local terms energy: -117.756042 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -356.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.749671 (E_RNA) where: Base-Base interactions energy: -249.072 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.185 local terms energy: -107.493394 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -30.619 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: 61 Temperature: 1.350000 Total energy: -327.086172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617817 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.443 local terms energy: -100.632109 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -418.058529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.058529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.410053 (E_RNA) where: Base-Base interactions energy: -281.401 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.208 local terms energy: -136.800519 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -35.809 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -404.728048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.728048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.200410 (E_RNA) where: Base-Base interactions energy: -276.678 where: short stacking energy: -114.361 Base-Backbone interact. energy: 0.591 local terms energy: -129.113876 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -29.843 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -404.884373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.884373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.912271 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.040 local terms energy: -129.722377 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -30.412 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -389.373552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.657283 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.562 local terms energy: -120.236873 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -383.412697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.412697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582831 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.047 local terms energy: -125.345248 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -384.866631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.866631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879836 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -103.191 Base-Backbone interact. energy: 0.617 local terms energy: -107.779138 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -372.344063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442959 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.156 local terms energy: -109.831809 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -357.218177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.218177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502461 (E_RNA) where: Base-Base interactions energy: -245.912 where: short stacking energy: -109.207 Base-Backbone interact. energy: 1.444 local terms energy: -113.035182 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -338.967060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.283799 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.371 local terms energy: -90.294522 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -331.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.031519 (E_RNA) where: Base-Base interactions energy: -237.089 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.736 local terms energy: -94.205758 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -25.775 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -416.501670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.594341 (E_RNA) where: Base-Base interactions energy: -289.441 where: short stacking energy: -120.626 Base-Backbone interact. energy: 0.120 local terms energy: -127.273694 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -35.164 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -407.558597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.558597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.818831 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.007 local terms energy: -128.358198 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -32.307 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -395.681121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.681121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.979772 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.756 local terms energy: -129.409274 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -395.157063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.157063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.587263 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.501 local terms energy: -128.965638 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -32.409 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -378.821334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.821334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372021 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -112.517 Base-Backbone interact. energy: 0.126 local terms energy: -118.957881 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -26.201 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: 63 Temperature: 1.150000 Total energy: -375.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057732 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.924 local terms energy: -123.612062 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -363.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340430 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -103.707 Base-Backbone interact. energy: 0.670 local terms energy: -94.513276 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -366.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671313 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -105.624 Base-Backbone interact. energy: 2.617 local terms energy: -119.632734 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -29.844 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -335.163922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.163922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202743 (E_RNA) where: Base-Base interactions energy: -226.650 where: short stacking energy: -96.252 Base-Backbone interact. energy: 0.701 local terms energy: -113.253370 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -305.399190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.399190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.990055 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -79.308 Base-Backbone interact. energy: 0.689 local terms energy: -90.114622 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -406.918892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.918892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.103859 (E_RNA) where: Base-Base interactions energy: -274.271 where: short stacking energy: -109.519 Base-Backbone interact. energy: -0.205 local terms energy: -132.627539 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -32.364 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: 64 Temperature: 0.950000 Total energy: -400.794057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885881 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.334 local terms energy: -114.014377 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -29.777 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -400.243527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.413169 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.289 local terms energy: -124.806389 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -393.053027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.177583 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -109.330 Base-Backbone interact. energy: 3.173 local terms energy: -118.368743 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -24.336 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -395.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.967643 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.169 local terms energy: -115.877012 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -382.755427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.869751 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.083 local terms energy: -120.216288 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -359.636980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.636980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.965923 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.136 local terms energy: -114.322625 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -350.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.530604 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.559 local terms energy: -112.108988 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -332.825772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.825772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897174 (E_RNA) where: Base-Base interactions energy: -237.837 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.086 local terms energy: -94.973954 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -306.464896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.148666 (E_RNA) where: Base-Base interactions energy: -211.976 where: short stacking energy: -82.919 Base-Backbone interact. energy: 0.568 local terms energy: -98.740831 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 3.684 (S_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: 65 Temperature: 0.900000 Total energy: -404.783837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.783837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.077230 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.227 local terms energy: -136.131913 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -32.762 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -403.579570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.579570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.822243 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.168 local terms energy: -126.877336 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -36.540 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: 65 Temperature: 1.000000 Total energy: -395.074091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.074091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.337269 (E_RNA) where: Base-Base interactions energy: -264.759 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.794 local terms energy: -129.783657 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -31.642 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -382.437919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.437919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.800693 (E_RNA) where: Base-Base interactions energy: -265.942 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.115 local terms energy: -116.743943 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -28.468 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -383.215684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.394488 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -101.031 Base-Backbone interact. energy: -1.440 local terms energy: -119.711525 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -364.604422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.604422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661320 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -103.360 Base-Backbone interact. energy: -1.183 local terms energy: -104.815578 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -351.961004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.288848 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.041 local terms energy: -106.938920 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -366.387813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.387813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097845 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.011 local terms energy: -116.142603 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -32.529 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -343.817957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880133 (E_RNA) where: Base-Base interactions energy: -237.019 where: short stacking energy: -94.117 Base-Backbone interact. energy: 1.205 local terms energy: -108.065881 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -23.904 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -296.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.189284 (E_RNA) where: Base-Base interactions energy: -214.217 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.515 local terms energy: -85.457120 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -412.791734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.938627 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.137 local terms energy: -133.327623 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -32.911 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -400.386625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.386625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617536 (E_RNA) where: Base-Base interactions energy: -274.633 where: short stacking energy: -117.655 Base-Backbone interact. energy: 0.834 local terms energy: -126.818382 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -33.280 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -407.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.790410 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.131 local terms energy: -122.732381 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -32.389 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: 66 Temperature: 1.050000 Total energy: -392.927131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137886 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.045 local terms energy: -124.122851 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -375.943431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.010505 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -98.704 Base-Backbone interact. energy: -1.013 local terms energy: -120.225183 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -28.556 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -374.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.261750 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.282 local terms energy: -116.740665 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -361.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755650 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.152 local terms energy: -102.432876 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -349.189999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.189999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.450946 (E_RNA) where: Base-Base interactions energy: -244.139 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.276 local terms energy: -105.036253 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -26.803 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -330.237678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.237678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.402714 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.022 local terms energy: -119.339451 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 1.165 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -338.717180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.717180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.933318 (E_RNA) where: Base-Base interactions energy: -236.789 where: short stacking energy: -97.740 Base-Backbone interact. energy: -1.160 local terms energy: -100.984277 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.549 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -407.095032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.095032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.244817 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -118.316 Base-Backbone interact. energy: 1.457 local terms energy: -122.442021 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -30.966 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -391.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.497605 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.132 local terms energy: -110.632293 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -392.785136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.785136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977477 (E_RNA) where: Base-Base interactions energy: -278.969 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.542 local terms energy: -113.467452 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -392.469868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.651025 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -111.859 Base-Backbone interact. energy: -1.592 local terms energy: -125.221946 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -380.321580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376807 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -111.815 Base-Backbone interact. energy: 0.293 local terms energy: -122.347218 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -363.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118661 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.233 local terms energy: -111.966030 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -331.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.075252 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.107 local terms energy: -110.152652 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -25.837 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: 67 Temperature: 1.250000 Total energy: -340.084103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.084103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516189 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.083 local terms energy: -96.925898 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -20.273 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -335.004533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.004533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.411950 (E_RNA) where: Base-Base interactions energy: -231.112 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.579 local terms energy: -103.721474 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -21.821 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -338.677518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.677518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.712201 (E_RNA) where: Base-Base interactions energy: -237.937 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.064 local terms energy: -100.711977 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.446 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -422.302928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.302928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680462 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -124.050 Base-Backbone interact. energy: 0.354 local terms energy: -134.434144 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -400.637060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.709872 (E_RNA) where: Base-Base interactions energy: -275.265 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.068 local terms energy: -125.375988 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.130 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -389.596213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.668567 (E_RNA) where: Base-Base interactions energy: -275.498 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.014 local terms energy: -114.156086 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -382.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666590 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.186 local terms energy: -120.594289 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -30.527 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: 68 Temperature: 1.100000 Total energy: -376.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913827 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -111.886 Base-Backbone interact. energy: 0.101 local terms energy: -116.281006 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -368.541332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.541332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.914113 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.232 local terms energy: -114.328755 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -358.234976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.234976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.467672 (E_RNA) where: Base-Base interactions energy: -250.468 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.426 local terms energy: -107.573053 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -333.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865772 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.419 local terms energy: -106.586472 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -317.811965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.811965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686939 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.068 local terms energy: -100.909176 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -333.558569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.558569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.931772 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.219 local terms energy: -85.945598 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -25.923 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -414.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.881133 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -124.463 Base-Backbone interact. energy: 0.730 local terms energy: -132.310795 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -403.799699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.799699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.830751 (E_RNA) where: Base-Base interactions energy: -275.409 where: short stacking energy: -117.361 Base-Backbone interact. energy: 0.229 local terms energy: -128.650878 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -403.227348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.823272 (E_RNA) where: Base-Base interactions energy: -276.556 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.103 local terms energy: -127.164365 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -386.601374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.761004 (E_RNA) where: Base-Base interactions energy: -268.132 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.968 local terms energy: -117.661438 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -30.544 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -376.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650889 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -110.867 Base-Backbone interact. energy: -1.377 local terms energy: -105.201793 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -347.145409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748729 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.243 local terms energy: -106.555244 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -27.603 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -359.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.214899 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.308 local terms energy: -118.505346 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -352.203385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.203385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.756914 (E_RNA) where: Base-Base interactions energy: -239.714 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.903 local terms energy: -113.139441 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -328.141210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309699 (E_RNA) where: Base-Base interactions energy: -220.256 where: short stacking energy: -95.377 Base-Backbone interact. energy: -0.058 local terms energy: -109.995152 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -344.460507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687672 (E_RNA) where: Base-Base interactions energy: -231.407 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.399 local terms energy: -112.881979 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -417.255651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.520585 (E_RNA) where: Base-Base interactions energy: -284.660 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.393 local terms energy: -132.467532 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -32.470 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -405.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.920951 (E_RNA) where: Base-Base interactions energy: -276.203 where: short stacking energy: -119.464 Base-Backbone interact. energy: 0.419 local terms energy: -130.136901 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -389.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365839 (E_RNA) where: Base-Base interactions energy: -257.831 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.085 local terms energy: -131.450316 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -32.224 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: 70 Temperature: 1.050000 Total energy: -401.422342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.422342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.661475 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.070 local terms energy: -130.621000 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.301 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -379.170323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461584 (E_RNA) where: Base-Base interactions energy: -260.897 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.177 local terms energy: -118.388008 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -33.685 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -371.015999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.015999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179247 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -103.379 Base-Backbone interact. energy: -0.802 local terms energy: -114.354418 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -352.940105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.420232 (E_RNA) where: Base-Base interactions energy: -245.414 where: short stacking energy: -101.663 Base-Backbone interact. energy: -1.171 local terms energy: -106.835261 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -29.299 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -340.420554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.420554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.956192 (E_RNA) where: Base-Base interactions energy: -217.429 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.121 local terms energy: -125.405374 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -26.859 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -353.477414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.015511 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.072 local terms energy: -125.744889 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -25.687 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -310.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093478 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -88.988 Base-Backbone interact. energy: -1.350 local terms energy: -88.801533 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -18.561 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -425.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.382735 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.363 local terms energy: -135.587113 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -30.930 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -410.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.007105 (E_RNA) where: Base-Base interactions energy: -281.054 where: short stacking energy: -120.078 Base-Backbone interact. energy: -1.009 local terms energy: -128.944205 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -35.437 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -394.050795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.050795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.088532 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -115.042 Base-Backbone interact. energy: 0.616 local terms energy: -126.660562 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -401.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.735445 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.157 local terms energy: -129.935794 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -34.423 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -377.756442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789990 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.008 local terms energy: -114.056461 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -372.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475114 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.095 local terms energy: -123.449193 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.648 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -342.404600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.404600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.866431 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.392 local terms energy: -107.619811 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -328.635494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.635494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555756 (E_RNA) where: Base-Base interactions energy: -225.973 where: short stacking energy: -96.637 Base-Backbone interact. energy: -0.367 local terms energy: -104.215789 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -326.745317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033487 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -83.681 Base-Backbone interact. energy: -1.221 local terms energy: -96.601149 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.376 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -318.645421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776331 (E_RNA) where: Base-Base interactions energy: -225.671 where: short stacking energy: -83.653 Base-Backbone interact. energy: 0.977 local terms energy: -94.082418 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -414.588673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.150623 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.798 local terms energy: -138.817560 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.079 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -399.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.712140 (E_RNA) where: Base-Base interactions energy: -274.836 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.388 local terms energy: -124.488067 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -403.076017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.076017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.152883 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -113.445 Base-Backbone interact. energy: 0.147 local terms energy: -121.983553 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -28.463 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -401.881587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.881587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.129105 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -117.143 Base-Backbone interact. energy: -2.234 local terms energy: -131.381581 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -374.495247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.495247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.663814 (E_RNA) where: Base-Base interactions energy: -249.585 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.218 local terms energy: -124.860686 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -365.792230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976446 (E_RNA) where: Base-Base interactions energy: -250.818 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.216 local terms energy: -114.942902 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -343.838677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078151 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -95.833 Base-Backbone interact. energy: 0.935 local terms energy: -98.133649 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -25.898 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -333.944778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.944778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277595 (E_RNA) where: Base-Base interactions energy: -227.523 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.481 local terms energy: -106.273845 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.490 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: 72 Temperature: 1.300000 Total energy: -334.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.189413 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -96.242 Base-Backbone interact. energy: -0.138 local terms energy: -103.260005 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -317.918729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.918729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429142 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.755 local terms energy: -107.541052 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -416.392703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.392703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.717932 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.684 local terms energy: -122.959650 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -28.839 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -398.667267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.667267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054724 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.436 local terms energy: -123.350258 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -29.902 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: 73 Temperature: 1.000000 Total energy: -394.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.397417 (E_RNA) where: Base-Base interactions energy: -268.717 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.004 local terms energy: -125.675878 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -31.664 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -382.662275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.864959 (E_RNA) where: Base-Base interactions energy: -254.634 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.381 local terms energy: -127.850514 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.001 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -380.300250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.300250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662942 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -106.903 Base-Backbone interact. energy: -0.075 local terms energy: -112.900470 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -363.295356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421253 (E_RNA) where: Base-Base interactions energy: -253.340 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.313 local terms energy: -109.768353 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -21.448 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -368.803198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185625 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -107.184 Base-Backbone interact. energy: 0.053 local terms energy: -116.123091 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -340.616638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662181 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.581 local terms energy: -111.936559 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -24.668 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -348.556226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.177477 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -102.481 Base-Backbone interact. energy: -1.140 local terms energy: -110.059878 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 2.621 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -308.559772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.559772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485360 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.452 local terms energy: -96.693962 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -414.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.150408 (E_RNA) where: Base-Base interactions energy: -289.372 where: short stacking energy: -134.957 Base-Backbone interact. energy: 0.038 local terms energy: -124.816476 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -32.294 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -413.807296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.807296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.045445 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.458 local terms energy: -134.892464 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -27.649 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -393.069844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.069844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.358019 (E_RNA) where: Base-Base interactions energy: -264.123 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.142 local terms energy: -129.092916 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -33.848 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -382.499166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.499166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.813757 (E_RNA) where: Base-Base interactions energy: -272.085 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.242 local terms energy: -110.486822 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.371 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -388.941765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.439828 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.021 local terms energy: -118.183118 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -376.753650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.753650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.885108 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.036 local terms energy: -119.315332 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -27.846 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -355.544098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.544098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717520 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.441 local terms energy: -118.672517 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -30.958 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -350.337243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.497719 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.040 local terms energy: -105.304689 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.245 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: 74 Temperature: 1.300000 Total energy: -331.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587732 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.092 local terms energy: -96.434611 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.619 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -338.934220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.934220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.204073 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.216 local terms energy: -111.215693 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -406.418356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.418356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473750 (E_RNA) where: Base-Base interactions energy: -276.620 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.085 local terms energy: -129.768477 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -407.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.405283 (E_RNA) where: Base-Base interactions energy: -286.411 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.932 local terms energy: -120.062496 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -391.900765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.068406 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -113.230 Base-Backbone interact. energy: 0.045 local terms energy: -123.592613 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -33.191 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -391.837768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727807 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.165 local terms energy: -119.461506 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -384.339650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733872 (E_RNA) where: Base-Base interactions energy: -268.427 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.222 local terms energy: -116.084618 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -29.186 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -372.135385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.135385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.419431 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.408 local terms energy: -119.237423 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -343.353062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.863749 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.763 local terms energy: -102.534338 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -331.699476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.434743 (E_RNA) where: Base-Base interactions energy: -221.654 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.411 local terms energy: -117.369882 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 7.735 (S_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: 75 Temperature: 1.300000 Total energy: -328.539163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.539163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425089 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -95.763 Base-Backbone interact. energy: -1.369 local terms energy: -100.190334 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -316.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.749416 (E_RNA) where: Base-Base interactions energy: -218.469 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.018 local terms energy: -101.262195 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -418.131867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.131867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.337494 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -125.056 Base-Backbone interact. energy: 0.247 local terms energy: -133.448722 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -33.069 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -406.281832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.281832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.388597 (E_RNA) where: Base-Base interactions energy: -276.041 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.064 local terms energy: -130.283257 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -387.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317917 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.816 local terms energy: -119.818367 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -30.905 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -377.248376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.248376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.855644 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -113.521 Base-Backbone interact. energy: 0.716 local terms energy: -124.961293 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 1.607 (S_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: 76 Temperature: 1.100000 Total energy: -358.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.572374 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -92.703 Base-Backbone interact. energy: -0.612 local terms energy: -121.229131 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -25.051 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -380.884224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613868 (E_RNA) where: Base-Base interactions energy: -269.704 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.225 local terms energy: -111.684050 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -375.834902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.834902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.912074 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -109.545 Base-Backbone interact. energy: 1.191 local terms energy: -112.523272 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -352.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.450760 (E_RNA) where: Base-Base interactions energy: -245.210 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.455 local terms energy: -106.785054 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -22.349 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: 76 Temperature: 1.300000 Total energy: -333.339350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.339350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.696446 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.395 local terms energy: -115.042020 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -310.367622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.517106 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -91.187 Base-Backbone interact. energy: -1.405 local terms energy: -99.309867 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -410.424486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545791 (E_RNA) where: Base-Base interactions energy: -286.355 where: short stacking energy: -112.795 Base-Backbone interact. energy: 1.101 local terms energy: -125.292480 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -402.466015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.466015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.624957 (E_RNA) where: Base-Base interactions energy: -284.800 where: short stacking energy: -121.516 Base-Backbone interact. energy: 0.269 local terms energy: -118.093991 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -32.315 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: 77 Temperature: 1.000000 Total energy: -393.536340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701907 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.291 local terms energy: -128.260975 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -383.552934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.594127 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.385 local terms energy: -124.260547 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -30.328 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -392.607929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.607929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.212697 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -117.043 Base-Backbone interact. energy: 0.882 local terms energy: -118.208120 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -388.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075743 (E_RNA) where: Base-Base interactions energy: -261.952 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.009 local terms energy: -127.114882 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -346.353854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.353854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581674 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.165 local terms energy: -108.531849 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -352.420764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.420764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.710044 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -104.215 Base-Backbone interact. energy: -0.667 local terms energy: -112.844251 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -359.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.965758 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.202 local terms energy: -100.535613 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -332.722114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.722114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.225035 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.764 local terms energy: -98.303382 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -420.104075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.104075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185047 (E_RNA) where: Base-Base interactions energy: -288.544 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.061 local terms energy: -131.580062 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -38.227 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: 78 Temperature: 0.950000 Total energy: -395.644930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.644930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.082900 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.135 local terms energy: -124.131998 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -396.552455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.552455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.704724 (E_RNA) where: Base-Base interactions energy: -272.071 where: short stacking energy: -116.301 Base-Backbone interact. energy: 0.414 local terms energy: -125.047463 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -383.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574135 (E_RNA) where: Base-Base interactions energy: -265.844 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.212 local terms energy: -117.518149 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -31.418 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -391.159879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.159879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.355670 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.127 local terms energy: -122.721750 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -391.615736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311222 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.134 local terms energy: -119.058063 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -28.526 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -370.438791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.910685 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.020 local terms energy: -112.366438 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -354.435375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.752963 (E_RNA) where: Base-Base interactions energy: -241.982 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.429 local terms energy: -112.341840 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -357.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601827 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.464 local terms energy: -118.046221 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -332.431045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.248391 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.366 local terms energy: -99.446349 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 1.817 (S_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: 79 Temperature: 0.900000 Total energy: -419.893868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.983569 (E_RNA) where: Base-Base interactions energy: -296.360 where: short stacking energy: -122.411 Base-Backbone interact. energy: 0.854 local terms energy: -124.477506 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -35.426 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: 79 Temperature: 0.950000 Total energy: -398.391004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.552589 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.027 local terms energy: -111.846564 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -397.787996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.824270 (E_RNA) where: Base-Base interactions energy: -279.596 where: short stacking energy: -117.437 Base-Backbone interact. energy: 0.135 local terms energy: -118.362751 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -389.511793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.511793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562437 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.023 local terms energy: -128.129791 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -31.992 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: 79 Temperature: 1.100000 Total energy: -387.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.685964 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -117.176 Base-Backbone interact. energy: 1.508 local terms energy: -127.596110 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -371.813264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.030169 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.300 local terms energy: -109.591836 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -28.731 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -345.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931621 (E_RNA) where: Base-Base interactions energy: -246.616 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.053 local terms energy: -99.262516 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -351.825615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.825615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049547 (E_RNA) where: Base-Base interactions energy: -250.101 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.172 local terms energy: -101.776192 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -348.699009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.699009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.146568 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.210 local terms energy: -118.086336 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -326.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429847 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.601 local terms energy: -102.217839 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -23.724 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -411.416451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.416451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.427032 (E_RNA) where: Base-Base interactions energy: -284.890 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.380 local terms energy: -126.156492 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -414.941959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.941959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023204 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.524 local terms energy: -132.389748 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -393.126411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.204263 (E_RNA) where: Base-Base interactions energy: -261.457 where: short stacking energy: -113.044 Base-Backbone interact. energy: -0.031 local terms energy: -131.717041 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -404.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.369835 (E_RNA) where: Base-Base interactions energy: -277.850 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.216 local terms energy: -126.304057 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -27.650 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -389.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176247 (E_RNA) where: Base-Base interactions energy: -272.958 where: short stacking energy: -102.396 Base-Backbone interact. energy: 0.182 local terms energy: -117.400042 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -23.795 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -372.778319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109780 (E_RNA) where: Base-Base interactions energy: -247.651 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.662 local terms energy: -124.796538 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.220 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -369.402351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.402351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568040 (E_RNA) where: Base-Base interactions energy: -249.043 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.367 local terms energy: -120.157508 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -350.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.243860 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -99.187 Base-Backbone interact. energy: 2.382 local terms energy: -113.008152 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -28.652 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -335.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.818612 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -94.445 Base-Backbone interact. energy: 1.213 local terms energy: -98.020157 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.092 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -336.825594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.936666 (E_RNA) where: Base-Base interactions energy: -229.855 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.253 local terms energy: -106.827859 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -406.845387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.194216 (E_RNA) where: Base-Base interactions energy: -277.357 where: short stacking energy: -115.783 Base-Backbone interact. energy: 2.900 local terms energy: -132.736338 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -411.463967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.463967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.778957 (E_RNA) where: Base-Base interactions energy: -282.300 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.014 local terms energy: -129.465022 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.080 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: 81 Temperature: 1.000000 Total energy: -392.007728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.162180 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.146 local terms energy: -120.129973 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -30.576 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -389.784456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923832 (E_RNA) where: Base-Base interactions energy: -267.471 where: short stacking energy: -100.172 Base-Backbone interact. energy: 0.613 local terms energy: -123.065416 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -392.922463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.660152 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.276 local terms energy: -129.227803 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -374.405192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.405192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658577 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.029 local terms energy: -124.348050 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -356.517037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645787 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -101.805 Base-Backbone interact. energy: 2.341 local terms energy: -112.207451 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -28.299 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -351.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406171 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.247 local terms energy: -110.305556 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -343.242811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.242811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.110033 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.217 local terms energy: -108.555570 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -330.951783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.951783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.256524 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.092 local terms energy: -101.794724 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -422.157184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.780349 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.582 local terms energy: -135.342981 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -403.425513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.425513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.612448 (E_RNA) where: Base-Base interactions energy: -273.408 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.096 local terms energy: -130.108177 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -35.045 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -400.058126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.058126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.285323 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -124.592 Base-Backbone interact. energy: 0.664 local terms energy: -125.203663 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -34.921 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -384.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137101 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.793 local terms energy: -121.396454 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -362.818808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094302 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -106.935 Base-Backbone interact. energy: 0.343 local terms energy: -111.052350 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -367.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988887 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.518 local terms energy: -116.752223 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -382.165220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117191 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.048 local terms energy: -123.643120 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.427 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -340.155901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.155901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.785022 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.567 local terms energy: -109.750134 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -342.869893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.869893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248729 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.601 local terms energy: -102.781916 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -342.377286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892116 (E_RNA) where: Base-Base interactions energy: -235.063 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.075 local terms energy: -107.753846 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -426.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.323688 (E_RNA) where: Base-Base interactions energy: -290.493 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.058 local terms energy: -136.773138 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -35.296 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -410.006685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.006685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109791 (E_RNA) where: Base-Base interactions energy: -273.501 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.600 local terms energy: -136.008085 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -395.012261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.012261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078289 (E_RNA) where: Base-Base interactions energy: -272.609 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.001 local terms energy: -122.468275 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.296 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -380.372656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.372656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.495251 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -106.250 Base-Backbone interact. energy: 1.605 local terms energy: -124.966668 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -373.314299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.314299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.800879 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.363 local terms energy: -121.177440 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -369.312766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.475505 (E_RNA) where: Base-Base interactions energy: -257.825 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.629 local terms energy: -111.022023 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -345.117977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.117977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.118825 (E_RNA) where: Base-Base interactions energy: -246.445 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.277 local terms energy: -98.397233 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -361.249532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.354366 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.365 local terms energy: -112.816865 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -329.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958486 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.130 local terms energy: -102.876523 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -319.762950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.762950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521918 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.196 local terms energy: -100.604939 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -414.083385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.394242 (E_RNA) where: Base-Base interactions energy: -282.052 where: short stacking energy: -122.201 Base-Backbone interact. energy: 0.870 local terms energy: -133.212448 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -33.396 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -415.467390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.551531 (E_RNA) where: Base-Base interactions energy: -276.454 where: short stacking energy: -125.732 Base-Backbone interact. energy: 1.185 local terms energy: -140.283065 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -36.624 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -399.902280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.902280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.043882 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.004 local terms energy: -140.481590 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.002 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -380.915872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.915872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.051628 (E_RNA) where: Base-Base interactions energy: -269.678 where: short stacking energy: -102.349 Base-Backbone interact. energy: 0.411 local terms energy: -111.784975 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -389.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442962 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.047 local terms energy: -122.007510 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -354.594137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.594137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.803080 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -108.432 Base-Backbone interact. energy: 0.115 local terms energy: -102.052346 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -353.100424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.447768 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -95.921 Base-Backbone interact. energy: 0.051 local terms energy: -119.775977 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.389 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -359.480582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194178 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -106.307 Base-Backbone interact. energy: 0.545 local terms energy: -105.222037 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -333.998354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.488956 (E_RNA) where: Base-Base interactions energy: -224.098 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.066 local terms energy: -110.324530 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -331.480789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.745392 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -83.245 Base-Backbone interact. energy: 2.944 local terms energy: -108.673628 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -423.583477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597068 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.138 local terms energy: -131.832570 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -421.861161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.861161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.882500 (E_RNA) where: Base-Base interactions energy: -289.452 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.036 local terms energy: -132.393659 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -412.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255207 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.002 local terms energy: -130.262920 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -33.856 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -390.493628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.570490 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.175 local terms energy: -110.857585 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -379.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.445574 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.954 local terms energy: -116.210330 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -371.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849328 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.366 local terms energy: -117.711022 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -345.841190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.208917 (E_RNA) where: Base-Base interactions energy: -243.184 where: short stacking energy: -96.424 Base-Backbone interact. energy: -1.003 local terms energy: -102.021604 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -354.450190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.450190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400682 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.243 local terms energy: -122.293386 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -331.676673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.676673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748498 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -84.371 Base-Backbone interact. energy: 0.325 local terms energy: -94.695006 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -22.490 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -326.437098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.774724 (E_RNA) where: Base-Base interactions energy: -225.076 where: short stacking energy: -85.334 Base-Backbone interact. energy: 2.804 local terms energy: -104.502704 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -414.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.749671 (E_RNA) where: Base-Base interactions energy: -282.958 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.007 local terms energy: -131.783822 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -406.752128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.752128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.905837 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.031 local terms energy: -128.213093 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -395.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.076804 (E_RNA) where: Base-Base interactions energy: -271.534 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.036 local terms energy: -124.506777 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -393.473871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.599290 (E_RNA) where: Base-Base interactions energy: -271.455 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.182 local terms energy: -121.961858 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -31.703 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -357.993315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.993315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.135596 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.864 local terms energy: -115.944026 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -358.647181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.647181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.188846 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.319 local terms energy: -102.142402 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -365.819965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.819965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308401 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.036 local terms energy: -112.437294 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -25.558 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -341.770806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.770806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.921962 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.005 local terms energy: -108.077755 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -338.903399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.903399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.305877 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.879 local terms energy: -105.637156 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -25.791 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -322.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721071 (E_RNA) where: Base-Base interactions energy: -212.377 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.145 local terms energy: -111.198589 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -416.444392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.501984 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.099 local terms energy: -131.922051 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.795 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: 87 Temperature: 0.950000 Total energy: -404.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.172862 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.072 local terms energy: -129.978793 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.547 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -407.159656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.159656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.261447 (E_RNA) where: Base-Base interactions energy: -275.047 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.650 local terms energy: -131.565001 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -383.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607246 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -108.002 Base-Backbone interact. energy: 0.496 local terms energy: -118.516913 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -30.869 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -369.849278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.849278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372543 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.236 local terms energy: -116.861108 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.723 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -372.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.953965 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.102 local terms energy: -109.003113 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -28.847 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -355.797140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.057194 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.313 local terms energy: -117.624984 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -30.043 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -345.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004488 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.238 local terms energy: -105.977991 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -316.699423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.034351 (E_RNA) where: Base-Base interactions energy: -211.469 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.109 local terms energy: -107.457079 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 2.335 (S_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: 87 Temperature: 1.350000 Total energy: -318.617799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.617799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.507770 (E_RNA) where: Base-Base interactions energy: -212.602 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.180 local terms energy: -109.726064 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -411.833316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.833316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.181442 (E_RNA) where: Base-Base interactions energy: -283.070 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.174 local terms energy: -128.938029 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -405.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.629978 (E_RNA) where: Base-Base interactions energy: -274.356 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.070 local terms energy: -131.204294 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -36.089 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: 88 Temperature: 1.000000 Total energy: -403.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977089 (E_RNA) where: Base-Base interactions energy: -275.278 where: short stacking energy: -112.874 Base-Backbone interact. energy: 0.203 local terms energy: -128.902272 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.835 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -397.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.298154 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.256 local terms energy: -131.537072 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -30.353 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -378.495450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965729 (E_RNA) where: Base-Base interactions energy: -268.472 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.131 local terms energy: -110.362298 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -28.648 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -353.275450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.275450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496555 (E_RNA) where: Base-Base interactions energy: -243.525 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.172 local terms energy: -109.798862 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -356.386697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.386697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.737045 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.119 local terms energy: -110.269867 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -27.182 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -344.160235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.405697 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.063 local terms energy: -103.280926 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -340.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.414452 (E_RNA) where: Base-Base interactions energy: -233.954 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.104 local terms energy: -107.356381 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -332.431862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371838 (E_RNA) where: Base-Base interactions energy: -231.440 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.166 local terms energy: -101.765661 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.940 (S_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: 89 Temperature: 0.900000 Total energy: -420.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.772281 (E_RNA) where: Base-Base interactions energy: -289.197 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.002 local terms energy: -131.574160 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -35.055 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: 89 Temperature: 0.950000 Total energy: -403.455585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549447 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.182 local terms energy: -126.815866 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -397.402791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534118 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.001 local terms energy: -124.449708 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -383.207652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.207652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.224257 (E_RNA) where: Base-Base interactions energy: -262.602 where: short stacking energy: -102.556 Base-Backbone interact. energy: -0.447 local terms energy: -120.175158 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -387.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.395053 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -115.399 Base-Backbone interact. energy: 3.712 local terms energy: -126.210644 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -32.173 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -342.983058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.249660 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -99.797 Base-Backbone interact. energy: 0.402 local terms energy: -105.150623 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -357.892247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.892247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102952 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.217 local terms energy: -104.821494 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -25.587 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: 89 Temperature: 1.250000 Total energy: -320.814798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.814798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.013736 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -89.645 Base-Backbone interact. energy: 0.039 local terms energy: -84.733346 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -338.112253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.112253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.356648 (E_RNA) where: Base-Base interactions energy: -233.746 where: short stacking energy: -90.418 Base-Backbone interact. energy: 0.195 local terms energy: -104.805729 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -315.997067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.997067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.697607 (E_RNA) where: Base-Base interactions energy: -220.188 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.571 local terms energy: -96.938438 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -417.347158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.537110 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.005 local terms energy: -135.238247 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.694 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: 90 Temperature: 0.950000 Total energy: -400.380842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.380842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.388518 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.111 local terms energy: -127.875435 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -391.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712298 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.235 local terms energy: -126.522221 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -35.727 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: 90 Temperature: 1.050000 Total energy: -381.466309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575611 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -105.916 Base-Backbone interact. energy: -1.435 local terms energy: -118.157502 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -28.805 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: 90 Temperature: 1.100000 Total energy: -381.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.311901 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.388 local terms energy: -114.871576 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -368.537938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.537938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.830359 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.144 local terms energy: -112.190189 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -362.951446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.153843 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.359 local terms energy: -117.561696 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -32.859 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -323.163371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.163371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857444 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.186 local terms energy: -108.455505 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -331.673845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.177772 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.106 local terms energy: -107.852297 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -300.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179975 (E_RNA) where: Base-Base interactions energy: -211.110 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.306 local terms energy: -91.764112 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -422.193183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.193183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.467592 (E_RNA) where: Base-Base interactions energy: -286.162 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.354 local terms energy: -136.659134 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.876 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: 91 Temperature: 0.950000 Total energy: -399.459010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851006 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.036 local terms energy: -126.337751 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -402.949213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.949213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.216891 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.986 local terms energy: -137.912514 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.740 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -381.931687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.200990 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -102.288 Base-Backbone interact. energy: -1.314 local terms energy: -104.760221 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -375.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.217316 (E_RNA) where: Base-Base interactions energy: -252.999 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.046 local terms energy: -123.171943 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -363.470020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.470020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726584 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -110.558 Base-Backbone interact. energy: -0.088 local terms energy: -107.641183 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -29.613 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -362.805509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.805509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.083038 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.131 local terms energy: -108.297020 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -354.032423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.032423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.488629 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.153 local terms energy: -112.587484 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -343.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861650 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.538 local terms energy: -109.703177 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.099 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -316.739205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.739205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.751620 (E_RNA) where: Base-Base interactions energy: -225.448 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.060 local terms energy: -94.243757 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -409.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.187337 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.008 local terms energy: -128.935132 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -403.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549530 (E_RNA) where: Base-Base interactions energy: -276.689 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.340 local terms energy: -126.520482 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -385.177469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394236 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.214 local terms energy: -124.953186 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -391.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.178095 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.393 local terms energy: -124.987621 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -31.041 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -379.376613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.376613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570912 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.082 local terms energy: -120.627539 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -29.279 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -371.912677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296319 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.244 local terms energy: -119.974820 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -360.687179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807079 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.329 local terms energy: -113.129451 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -348.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.385962 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -99.597 Base-Backbone interact. energy: -0.520 local terms energy: -109.391662 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -25.159 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -318.880571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668433 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -78.456 Base-Backbone interact. energy: -1.008 local terms energy: -97.207428 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -16.303 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -305.162415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.162415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.324973 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.309 local terms energy: -100.553802 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -412.434078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.439566 (E_RNA) where: Base-Base interactions energy: -283.425 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.133 local terms energy: -128.881496 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -392.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.797767 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.022 local terms energy: -127.133259 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -406.687630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.754197 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.001 local terms energy: -130.027045 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -400.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.027255 (E_RNA) where: Base-Base interactions energy: -289.605 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.702 local terms energy: -110.720366 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -378.503016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.793864 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -109.224 Base-Backbone interact. energy: -0.474 local terms energy: -118.825742 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -363.692784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.852588 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.088 local terms energy: -109.781464 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -34.561 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -359.799852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.221541 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -106.404 Base-Backbone interact. energy: 0.555 local terms energy: -122.202789 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -318.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.446820 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.548 local terms energy: -103.138767 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -324.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559785 (E_RNA) where: Base-Base interactions energy: -227.893 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.013 local terms energy: -96.653566 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -22.366 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -310.107591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509368 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -88.428 Base-Backbone interact. energy: 1.429 local terms energy: -102.310404 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -403.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.676847 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.002 local terms energy: -131.833026 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -30.978 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -408.516345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.516345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525273 (E_RNA) where: Base-Base interactions energy: -275.812 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.388 local terms energy: -132.325543 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.816 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -399.305864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.601192 (E_RNA) where: Base-Base interactions energy: -269.169 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.351 local terms energy: -130.081201 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -399.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.098558 (E_RNA) where: Base-Base interactions energy: -279.702 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.492 local terms energy: -120.904049 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -379.284720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.284720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317361 (E_RNA) where: Base-Base interactions energy: -259.799 where: short stacking energy: -109.505 Base-Backbone interact. energy: 1.741 local terms energy: -121.259450 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -34.706 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -354.939838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.307155 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.670 local terms energy: -107.194542 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -369.921116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.921116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215045 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.464 local terms energy: -116.302216 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -329.221147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852910 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -86.957 Base-Backbone interact. energy: 0.032 local terms energy: -107.379270 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -335.988175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.988175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.547920 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.207 local terms energy: -113.212351 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -23.334 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -341.981642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.981642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.311190 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.185 local terms energy: -99.579300 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -410.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.297119 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -133.214 Base-Backbone interact. energy: 0.445 local terms energy: -126.434176 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -403.144412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.144412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.380918 (E_RNA) where: Base-Base interactions energy: -285.021 where: short stacking energy: -126.858 Base-Backbone interact. energy: 1.200 local terms energy: -119.559908 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -405.852072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.852072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.022951 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.239 local terms energy: -134.282144 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -403.502101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.502101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956635 (E_RNA) where: Base-Base interactions energy: -274.424 where: short stacking energy: -113.181 Base-Backbone interact. energy: 0.068 local terms energy: -129.600388 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.135 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -371.656065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.968929 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.029 local terms energy: -121.876130 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.448 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: 95 Temperature: 1.150000 Total energy: -354.775187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.775187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.329321 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.150 local terms energy: -104.174192 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -339.616744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.633550 (E_RNA) where: Base-Base interactions energy: -221.788 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.377 local terms energy: -118.468966 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 1.017 (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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -338.200049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.946548 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -95.733 Base-Backbone interact. energy: -1.302 local terms energy: -110.591867 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 1.746 (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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -345.360124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.671224 (E_RNA) where: Base-Base interactions energy: -236.289 where: short stacking energy: -93.205 Base-Backbone interact. energy: 0.307 local terms energy: -109.689374 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -24.172 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -327.222078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923113 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -83.919 Base-Backbone interact. energy: -1.019 local terms energy: -100.722177 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -404.921806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.921806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.944319 (E_RNA) where: Base-Base interactions energy: -272.611 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.105 local terms energy: -132.228381 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -34.448 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -394.743823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.248913 (E_RNA) where: Base-Base interactions energy: -263.952 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.149 local terms energy: -131.148378 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.295 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -413.354073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.354073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.625714 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -124.369 Base-Backbone interact. energy: -0.939 local terms energy: -130.284887 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -35.065 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: 96 Temperature: 1.050000 Total energy: -390.426100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823805 (E_RNA) where: Base-Base interactions energy: -270.169 where: short stacking energy: -119.520 Base-Backbone interact. energy: 0.731 local terms energy: -121.386051 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -29.376 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: 96 Temperature: 1.100000 Total energy: -381.732720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.732720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.794249 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.347 local terms energy: -125.004859 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -32.537 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -367.948223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.948223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.222235 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -108.166 Base-Backbone interact. energy: 0.295 local terms energy: -113.328862 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -373.306549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.390411 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -110.717 Base-Backbone interact. energy: 0.191 local terms energy: -109.677345 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -26.531 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -323.730011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.730011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.428426 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.465 local terms energy: -109.078993 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -349.380233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.793008 (E_RNA) where: Base-Base interactions energy: -246.924 where: short stacking energy: -96.485 Base-Backbone interact. energy: 0.273 local terms energy: -103.142800 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -341.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.058992 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -87.100 Base-Backbone interact. energy: 0.966 local terms energy: -112.540807 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -408.412986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.412986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.595115 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.400 local terms energy: -135.045381 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -32.948 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -403.560638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.637641 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.144 local terms energy: -130.202298 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.294 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -394.986851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.986851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763293 (E_RNA) where: Base-Base interactions energy: -278.003 where: short stacking energy: -122.571 Base-Backbone interact. energy: 3.409 local terms energy: -122.169604 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 1.776 (S_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: 97 Temperature: 1.050000 Total energy: -384.114869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.114869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.397617 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.103 local terms energy: -124.920832 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.382 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -378.662857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.662857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.010207 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.314 local terms energy: -122.027320 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -366.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369077 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -106.231 Base-Backbone interact. energy: -0.389 local terms energy: -118.745729 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -365.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.407353 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.089 local terms energy: -115.280318 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -354.618513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884095 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -99.468 Base-Backbone interact. energy: 5.318 local terms energy: -117.465921 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -26.657 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -310.756626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.384923 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.046 local terms energy: -96.804995 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -333.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.878094 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.860 local terms energy: -101.239716 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -23.213 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -413.073827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.643325 (E_RNA) where: Base-Base interactions energy: -283.408 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.929 local terms energy: -129.306422 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.740 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -399.944778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.184601 (E_RNA) where: Base-Base interactions energy: -274.954 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.084 local terms energy: -125.146795 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -32.030 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -407.509416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.509416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.262835 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.043 local terms energy: -124.838604 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 1.753 (S_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: 98 Temperature: 1.050000 Total energy: -394.608632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.608632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.644913 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.005 local terms energy: -121.521885 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -380.512343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.512343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911708 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.265 local terms energy: -121.686057 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -26.581 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -375.575460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.575460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.829165 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.036 local terms energy: -121.924777 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -353.748445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930119 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -96.290 Base-Backbone interact. energy: 0.721 local terms energy: -103.480361 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -368.603040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.120024 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.964 local terms energy: -101.185628 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -338.462750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.462750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053218 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.379 local terms energy: -113.269496 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -27.245 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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -316.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.333418 (E_RNA) where: Base-Base interactions energy: -210.971 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.006 local terms energy: -109.356561 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -25.435 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -409.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.760010 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.897 local terms energy: -137.522645 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -421.919025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.919025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756258 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -136.852 Base-Backbone interact. energy: 0.165 local terms energy: -121.093378 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 1.837 (S_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: 99 Temperature: 1.000000 Total energy: -405.670903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.031559 (E_RNA) where: Base-Base interactions energy: -288.182 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.037 local terms energy: -117.812779 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.637 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -386.160542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.379635 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.252 local terms energy: -121.171530 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -388.514726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.514726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843047 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.634 local terms energy: -124.563887 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -361.205589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.205589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.682141 (E_RNA) where: Base-Base interactions energy: -248.279 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.230 local terms energy: -113.173485 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -352.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280258 (E_RNA) where: Base-Base interactions energy: -247.024 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.001 local terms energy: -106.254604 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -29.972 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -350.632111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.632111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.739094 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.749 local terms energy: -115.655115 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -319.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.329215 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -90.084 Base-Backbone interact. energy: 0.095 local terms energy: -104.529622 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -320.469548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.469548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.722435 (E_RNA) where: Base-Base interactions energy: -225.955 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.630 local terms energy: -96.397691 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -433.200433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.200433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.004174 (E_RNA) where: Base-Base interactions energy: -301.722 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.520 local terms energy: -131.761977 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -403.693142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.693142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.693142 (E_RNA) where: Base-Base interactions energy: -280.828 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.161 local terms energy: -122.704494 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -395.214450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.214450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253376 (E_RNA) where: Base-Base interactions energy: -273.491 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.005 local terms energy: -121.757924 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -397.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.071269 (E_RNA) where: Base-Base interactions energy: -278.487 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.153 local terms energy: -119.430430 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -368.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.673452 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.513 local terms energy: -118.223476 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -28.987 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -382.569955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964400 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -101.556 Base-Backbone interact. energy: 0.350 local terms energy: -121.607188 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -33.310 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: 100 Temperature: 1.200000 Total energy: -338.042585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.143444 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.851 local terms energy: -102.321800 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -19.967 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -352.997528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448037 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -92.549 Base-Backbone interact. energy: -0.413 local terms energy: -118.282963 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -342.133294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.133294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597858 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.050 local terms energy: -97.780013 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -313.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.936768 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.653 local terms energy: -90.536715 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 1.400 (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: 101 Temperature: 0.900000 Total energy: -434.808512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.322440 (E_RNA) where: Base-Base interactions energy: -304.280 where: short stacking energy: -133.033 Base-Backbone interact. energy: 1.335 local terms energy: -133.377214 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -408.778312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.778312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.313689 (E_RNA) where: Base-Base interactions energy: -266.184 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.078 local terms energy: -143.051542 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -391.990139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.345240 (E_RNA) where: Base-Base interactions energy: -261.139 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.051 local terms energy: -131.155630 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -389.130351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.130351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388978 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.075 local terms energy: -123.733075 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -34.572 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -367.721324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.721324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131532 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -106.599 Base-Backbone interact. energy: 2.011 local terms energy: -110.131905 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -349.647365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.647365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.458045 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.184 local terms energy: -113.994919 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -385.321131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911512 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.005 local terms energy: -114.391764 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -31.737 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -356.446952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.446952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119462 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.015 local terms energy: -113.507936 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -351.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.910644 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.031 local terms energy: -107.766418 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -30.079 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -341.038966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.038966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.603904 (E_RNA) where: Base-Base interactions energy: -229.333 where: short stacking energy: -100.311 Base-Backbone interact. energy: -1.264 local terms energy: -111.006516 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -398.030803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115217 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.458 local terms energy: -134.099485 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -420.548839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.548839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.502109 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.068 local terms energy: -125.742043 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 1.953 (S_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: 102 Temperature: 1.000000 Total energy: -403.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.933820 (E_RNA) where: Base-Base interactions energy: -278.434 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.028 local terms energy: -125.472103 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.752 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: 102 Temperature: 1.050000 Total energy: -376.050060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.050060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.250462 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.352 local terms energy: -118.811225 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -375.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216187 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.321 local terms energy: -110.481280 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -338.760746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.760746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765152 (E_RNA) where: Base-Base interactions energy: -219.370 where: short stacking energy: -95.891 Base-Backbone interact. energy: -1.307 local terms energy: -123.088499 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -362.891393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.291947 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -100.993 Base-Backbone interact. energy: 0.490 local terms energy: -115.343741 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -23.812 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -369.684275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.945401 (E_RNA) where: Base-Base interactions energy: -247.976 where: short stacking energy: -105.230 Base-Backbone interact. energy: 0.153 local terms energy: -122.122379 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -30.385 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: 102 Temperature: 1.300000 Total energy: -346.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.882444 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -88.860 Base-Backbone interact. energy: 1.864 local terms energy: -114.560816 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -22.382 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -339.287306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.287306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.562612 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.226 local terms energy: -105.102742 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -30.118 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -394.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022073 (E_RNA) where: Base-Base interactions energy: -271.944 where: short stacking energy: -120.241 Base-Backbone interact. energy: 0.029 local terms energy: -123.107014 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -30.590 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -406.408315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.408315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.727441 (E_RNA) where: Base-Base interactions energy: -269.178 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.012 local terms energy: -137.537790 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -36.326 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -400.554304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.554304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.825927 (E_RNA) where: Base-Base interactions energy: -280.885 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.812 local terms energy: -123.128419 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -384.077670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.077670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225694 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -110.173 Base-Backbone interact. energy: 0.987 local terms energy: -122.873670 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -369.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436428 (E_RNA) where: Base-Base interactions energy: -248.836 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.193 local terms energy: -121.407666 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -360.950395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.950395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.182520 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -94.544 Base-Backbone interact. energy: 1.158 local terms energy: -116.934407 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.058 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: 103 Temperature: 1.200000 Total energy: -364.887794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300625 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.201 local terms energy: -110.936939 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -27.069 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -359.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.502958 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.355 local terms energy: -106.750011 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -27.042 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -341.228611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.228611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.383950 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.073 local terms energy: -103.903366 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -316.599797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.599797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538034 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.078 local terms energy: -97.514994 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -417.964458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.080028 (E_RNA) where: Base-Base interactions energy: -284.727 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.006 local terms energy: -133.347429 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.267 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -407.045502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.045502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.342829 (E_RNA) where: Base-Base interactions energy: -275.908 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.040 local terms energy: -131.394897 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -382.480338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.480338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.671553 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.368 local terms energy: -115.398595 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -391.245871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.245871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577379 (E_RNA) where: Base-Base interactions energy: -276.285 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.094 local terms energy: -116.198212 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -377.151410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.151410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.758750 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -116.004 Base-Backbone interact. energy: 0.061 local terms energy: -115.267045 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -365.137031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187759 (E_RNA) where: Base-Base interactions energy: -246.404 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.629 local terms energy: -118.155626 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -357.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053335 (E_RNA) where: Base-Base interactions energy: -235.424 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.262 local terms energy: -122.368232 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -346.862820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.523810 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.143 local terms energy: -110.644858 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -344.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.112739 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.397 local terms energy: -122.085847 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -351.652260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.652260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.948542 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.393 local terms energy: -111.951556 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -417.275899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.275899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.337587 (E_RNA) where: Base-Base interactions energy: -282.185 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.011 local terms energy: -135.141260 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -398.480159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.480159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.827720 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -115.585 Base-Backbone interact. energy: 0.906 local terms energy: -130.606082 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -401.789490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.789490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.105183 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.011 local terms energy: -132.751003 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -31.203 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -394.294083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.738897 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.079 local terms energy: -121.198809 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -369.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492263 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -104.300 Base-Backbone interact. energy: 0.309 local terms energy: -116.517988 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 4.845 (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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -367.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.053385 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.272 local terms energy: -109.299738 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -29.023 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -360.953430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.953430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.112987 (E_RNA) where: Base-Base interactions energy: -243.123 where: short stacking energy: -101.402 Base-Backbone interact. energy: -1.483 local terms energy: -116.507734 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -338.718491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.718491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062786 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -99.926 Base-Backbone interact. energy: 0.399 local terms energy: -109.851618 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 2.344 (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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -318.206599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.206599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.758508 (E_RNA) where: Base-Base interactions energy: -208.998 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.067 local terms energy: -114.693791 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -328.802964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.802964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.982908 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -94.801 Base-Backbone interact. energy: -0.487 local terms energy: -96.456279 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -22.027 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -410.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262010 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.130 local terms energy: -126.757172 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -389.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.853424 (E_RNA) where: Base-Base interactions energy: -268.524 where: short stacking energy: -99.075 Base-Backbone interact. energy: 0.185 local terms energy: -121.514605 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -29.258 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: 106 Temperature: 1.000000 Total energy: -383.026522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259249 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -110.154 Base-Backbone interact. energy: -0.406 local terms energy: -117.483541 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -30.820 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: 106 Temperature: 1.050000 Total energy: -377.081424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.081424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263619 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -103.138 Base-Backbone interact. energy: -0.497 local terms energy: -117.328151 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -364.979202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.190020 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.122 local terms energy: -120.727212 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -379.586693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.586693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.850737 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.880 local terms energy: -120.339286 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -356.467871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.889086 (E_RNA) where: Base-Base interactions energy: -245.834 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.099 local terms energy: -110.955958 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -336.276554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.276554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813527 (E_RNA) where: Base-Base interactions energy: -232.865 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.426 local terms energy: -103.522553 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.463 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -364.600971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.600971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807479 (E_RNA) where: Base-Base interactions energy: -247.657 where: short stacking energy: -103.478 Base-Backbone interact. energy: 0.005 local terms energy: -117.155590 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -27.681 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -329.779758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.779758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.289352 (E_RNA) where: Base-Base interactions energy: -223.150 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.185 local terms energy: -106.953412 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -414.666136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.666136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.715469 (E_RNA) where: Base-Base interactions energy: -282.579 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.105 local terms energy: -132.031406 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.344 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: 107 Temperature: 0.950000 Total energy: -397.284458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.284458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424055 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.494 local terms energy: -125.675004 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -391.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.395429 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.100 local terms energy: -122.117640 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -374.117525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.117525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.170093 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -102.593 Base-Backbone interact. energy: -0.091 local terms energy: -128.763590 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -31.967 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -377.532961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.785314 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.096 local terms energy: -110.558973 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -355.458379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.458379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.822525 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.258 local terms energy: -121.131033 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 4.364 (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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -371.318129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.453723 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.060 local terms energy: -111.386610 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -27.709 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -354.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.570213 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.454 local terms energy: -110.252388 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.147 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -351.219605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753954 (E_RNA) where: Base-Base interactions energy: -244.231 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.206 local terms energy: -107.316682 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -327.176846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.730555 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.589 local terms energy: -100.314185 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -425.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.413449 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -123.716 Base-Backbone interact. energy: -0.079 local terms energy: -132.469966 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -409.174653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.174653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.513798 (E_RNA) where: Base-Base interactions energy: -277.090 where: short stacking energy: -127.442 Base-Backbone interact. energy: -0.178 local terms energy: -132.245669 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -32.842 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: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -397.541599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.560461 (E_RNA) where: Base-Base interactions energy: -270.245 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.461 local terms energy: -126.854491 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -384.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.949548 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.012 local terms energy: -135.787303 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -367.314873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.314873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584784 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.220 local terms energy: -116.079342 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -372.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.879672 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.109 local terms energy: -117.963387 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -371.072474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365431 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -107.822 Base-Backbone interact. energy: 0.345 local terms energy: -117.519464 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -349.040082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.040082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.622582 (E_RNA) where: Base-Base interactions energy: -238.945 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.181 local terms energy: -110.496197 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -332.225760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.225760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960115 (E_RNA) where: Base-Base interactions energy: -222.341 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.116 local terms energy: -110.503206 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -343.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.127493 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.013 local terms energy: -105.269514 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -21.313 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -422.967648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.967648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.132815 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.097 local terms energy: -132.649199 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -36.338 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -385.550569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802716 (E_RNA) where: Base-Base interactions energy: -272.694 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.853 local terms energy: -112.256088 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -400.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290021 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.021 local terms energy: -133.428472 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.179 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: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -374.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656432 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -99.934 Base-Backbone interact. energy: 0.904 local terms energy: -122.170114 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -375.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.010237 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.511 local terms energy: -113.470406 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -358.482347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.482347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707731 (E_RNA) where: Base-Base interactions energy: -245.419 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.157 local terms energy: -113.131517 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -361.586645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.586645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.745050 (E_RNA) where: Base-Base interactions energy: -245.353 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.124 local terms energy: -116.267443 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -357.889766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.889766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.162410 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -102.462 Base-Backbone interact. energy: 1.092 local terms energy: -98.652491 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -319.109182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.109182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.249103 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -84.517 Base-Backbone interact. energy: 2.042 local terms energy: -99.267501 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -316.077321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279159 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.062 local terms energy: -86.981930 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 1.202 (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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -417.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.226903 (E_RNA) where: Base-Base interactions energy: -284.447 where: short stacking energy: -125.646 Base-Backbone interact. energy: 0.235 local terms energy: -134.014717 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -393.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.366385 (E_RNA) where: Base-Base interactions energy: -264.352 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.089 local terms energy: -128.924835 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.518 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -401.445885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.445885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.578078 (E_RNA) where: Base-Base interactions energy: -268.127 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.010 local terms energy: -133.442027 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -383.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026374 (E_RNA) where: Base-Base interactions energy: -262.871 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.005 local terms energy: -121.150981 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -31.790 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -370.381861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.025211 (E_RNA) where: Base-Base interactions energy: -258.996 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.565 local terms energy: -111.464705 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -357.066515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.066515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.321665 (E_RNA) where: Base-Base interactions energy: -243.030 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.051 local terms energy: -114.241199 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -29.190 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -374.319803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.548884 (E_RNA) where: Base-Base interactions energy: -261.456 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.876 local terms energy: -112.216576 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -22.545 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -359.528890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.528890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.018682 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.559 local terms energy: -101.938413 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -328.548402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.548402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.990947 (E_RNA) where: Base-Base interactions energy: -229.603 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.178 local terms energy: -100.209438 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 1.443 (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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -328.161256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394772 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.263 local terms energy: -97.754172 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -424.486597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.486597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.596149 (E_RNA) where: Base-Base interactions energy: -284.630 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.044 local terms energy: -139.922008 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -36.660 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: 111 Temperature: 0.950000 Total energy: -410.728007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.180599 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.356 local terms energy: -133.546758 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.441 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -388.071233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.151481 (E_RNA) where: Base-Base interactions energy: -272.198 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.409 local terms energy: -115.544067 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -380.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190044 (E_RNA) where: Base-Base interactions energy: -260.278 where: short stacking energy: -112.894 Base-Backbone interact. energy: 0.376 local terms energy: -120.287906 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -372.189310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328262 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.472 local terms energy: -118.828040 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -383.746619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.847258 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.264 local terms energy: -122.058906 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -29.772 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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -352.143878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.143878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240108 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.139 local terms energy: -111.020916 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.753 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -361.612336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.612336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.701979 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -108.880 Base-Backbone interact. energy: 0.600 local terms energy: -111.828840 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -30.117 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -333.897464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666166 (E_RNA) where: Base-Base interactions energy: -236.245 where: short stacking energy: -110.077 Base-Backbone interact. energy: 0.494 local terms energy: -98.915030 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -325.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043730 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -104.561 Base-Backbone interact. energy: 0.764 local terms energy: -99.908799 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -26.505 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -426.759983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.759983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049874 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.068 local terms energy: -133.850683 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -399.478234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524555 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.134 local terms energy: -131.714034 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -389.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952265 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.982 local terms energy: -121.957567 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -380.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101845 (E_RNA) where: Base-Base interactions energy: -263.677 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.291 local terms energy: -117.134156 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -32.434 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -369.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195112 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.281 local terms energy: -107.256895 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -23.618 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: 112 Temperature: 1.150000 Total energy: -365.445479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.445479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585176 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.646 local terms energy: -103.938298 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -349.514435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.246400 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.238 local terms energy: -100.203425 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -323.342681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.937260 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.734 local terms energy: -99.708669 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -19.056 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -353.371098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.400233 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -102.696 Base-Backbone interact. energy: -1.022 local terms energy: -110.840106 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -322.122976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.341583 (E_RNA) where: Base-Base interactions energy: -227.294 where: short stacking energy: -99.026 Base-Backbone interact. energy: 0.153 local terms energy: -95.200672 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -424.529536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.529536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.590551 (E_RNA) where: Base-Base interactions energy: -287.665 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.009 local terms energy: -136.916193 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -404.107729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.194203 (E_RNA) where: Base-Base interactions energy: -286.935 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.102 local terms energy: -117.157466 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -33.662 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -398.409968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.409968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.603948 (E_RNA) where: Base-Base interactions energy: -268.773 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.276 local terms energy: -129.555176 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -32.626 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -410.048994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.048994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311415 (E_RNA) where: Base-Base interactions energy: -275.844 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.616 local terms energy: -133.850927 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -29.985 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -368.487006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.487006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.741864 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.836 local terms energy: -123.840882 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -34.321 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -367.379446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.379446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.636412 (E_RNA) where: Base-Base interactions energy: -256.041 where: short stacking energy: -110.223 Base-Backbone interact. energy: 0.971 local terms energy: -112.566328 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -337.448452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.448452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.988730 (E_RNA) where: Base-Base interactions energy: -239.505 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.506 local terms energy: -97.977738 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -357.256241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.256241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363111 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.110 local terms energy: -108.654533 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -330.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219032 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -103.861 Base-Backbone interact. energy: 0.476 local terms energy: -105.099213 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -28.319 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -314.536752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.536752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.543246 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.667 local terms energy: -100.720139 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 3.006 (S_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: 114 Temperature: 0.900000 Total energy: -431.853231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.853231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.048108 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.172 local terms energy: -138.802217 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.597 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -404.788686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.788686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.057836 (E_RNA) where: Base-Base interactions energy: -280.167 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.924 local terms energy: -123.967265 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -394.469223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689552 (E_RNA) where: Base-Base interactions energy: -270.664 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.151 local terms energy: -123.874446 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -30.871 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -398.246245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.246245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.541744 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -115.312 Base-Backbone interact. energy: -0.161 local terms energy: -126.424776 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -32.579 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: 114 Temperature: 1.100000 Total energy: -396.648060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.648060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.800009 (E_RNA) where: Base-Base interactions energy: -279.398 where: short stacking energy: -124.236 Base-Backbone interact. energy: 0.137 local terms energy: -117.539047 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.794 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: 114 Temperature: 1.150000 Total energy: -366.862769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924627 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -101.194 Base-Backbone interact. energy: -0.411 local terms energy: -116.346814 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -358.806124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.806124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.917333 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.009 local terms energy: -119.060728 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -31.443 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: 114 Temperature: 1.250000 Total energy: -353.089843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.089843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174956 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.494 local terms energy: -113.916792 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -304.488568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.801527 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.714 local terms energy: -103.491169 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -299.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726529 (E_RNA) where: Base-Base interactions energy: -202.986 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.759 local terms energy: -98.981279 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -414.411071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.411071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.460801 (E_RNA) where: Base-Base interactions energy: -281.738 where: short stacking energy: -128.081 Base-Backbone interact. energy: 0.133 local terms energy: -132.856033 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.757 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: 115 Temperature: 0.950000 Total energy: -410.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.920315 (E_RNA) where: Base-Base interactions energy: -290.254 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.391 local terms energy: -120.275058 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -30.887 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -409.507337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.543216 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.175 local terms energy: -118.572053 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -384.941422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.941422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096618 (E_RNA) where: Base-Base interactions energy: -255.938 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.336 local terms energy: -128.822215 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -387.790168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.790168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152267 (E_RNA) where: Base-Base interactions energy: -270.003 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.655 local terms energy: -117.494030 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -375.559253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.581726 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.347 local terms energy: -121.212833 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -28.981 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -375.535565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.535565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.770097 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.512 local terms energy: -133.447434 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -31.121 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -339.310394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.775634 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.084 local terms energy: -99.841197 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -26.102 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -339.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.736305 (E_RNA) where: Base-Base interactions energy: -231.810 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.510 local terms energy: -107.416153 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -21.548 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -302.848652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.848652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694816 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -80.376 Base-Backbone interact. energy: 0.386 local terms energy: -96.280253 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -417.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.133562 (E_RNA) where: Base-Base interactions energy: -289.077 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.281 local terms energy: -127.776008 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -35.488 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -411.157639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.157639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.178427 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.094 local terms energy: -138.781567 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -404.580321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.580321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.067145 (E_RNA) where: Base-Base interactions energy: -285.266 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.548 local terms energy: -119.252795 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -386.246479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.246479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477546 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.558 local terms energy: -123.818822 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -370.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.718875 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.838 local terms energy: -112.477494 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -26.743 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: 116 Temperature: 1.150000 Total energy: -376.237922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.237922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.626306 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.166 local terms energy: -116.138288 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -349.893289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.893289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.810375 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.209 local terms energy: -115.775020 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -363.196824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.196824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.296466 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -105.125 Base-Backbone interact. energy: 0.369 local terms energy: -114.338791 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.144 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -341.333394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.794371 (E_RNA) where: Base-Base interactions energy: -239.399 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.289 local terms energy: -102.105838 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -340.254300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770532 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.218 local terms energy: -95.218804 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -417.494382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.494382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.756568 (E_RNA) where: Base-Base interactions energy: -289.106 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.423 local terms energy: -128.227686 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -30.738 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: 117 Temperature: 0.950000 Total energy: -409.223392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.223392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.251436 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.505 local terms energy: -126.099372 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -390.771930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345844 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.202 local terms energy: -121.984185 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -29.316 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -397.915130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.915130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.992703 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.830 local terms energy: -128.534668 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.097 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -375.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491693 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.169 local terms energy: -116.750607 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -33.055 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: 117 Temperature: 1.150000 Total energy: -358.361525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.361525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.496766 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.175 local terms energy: -111.527490 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -28.003 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -351.311149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.682583 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.103 local terms energy: -115.381532 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 4.371 (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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -359.172906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.172906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.313016 (E_RNA) where: Base-Base interactions energy: -242.449 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.185 local terms energy: -116.678752 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -347.170456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.170456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.930988 (E_RNA) where: Base-Base interactions energy: -244.121 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.494 local terms energy: -103.316111 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -311.921392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.921392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.563021 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -79.433 Base-Backbone interact. energy: -1.448 local terms energy: -89.252598 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -413.637903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.637903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.989494 (E_RNA) where: Base-Base interactions energy: -287.540 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.180 local terms energy: -126.269482 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -35.525 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -423.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.179212 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.911 local terms energy: -123.247013 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -34.696 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -405.947840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.947840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.217403 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -127.990 Base-Backbone interact. energy: 3.689 local terms energy: -129.161078 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.147 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: 118 Temperature: 1.050000 Total energy: -393.284262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.854605 (E_RNA) where: Base-Base interactions energy: -274.161 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.120 local terms energy: -119.573975 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -33.985 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -364.816883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.123022 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -103.884 Base-Backbone interact. energy: -0.539 local terms energy: -117.050345 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -380.948181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.119639 (E_RNA) where: Base-Base interactions energy: -264.207 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.153 local terms energy: -116.759234 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -369.015692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.015692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.196514 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.294 local terms energy: -110.155332 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -28.891 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -337.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037924 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -100.241 Base-Backbone interact. energy: 0.187 local terms energy: -103.113580 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -22.384 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -350.562991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.845800 (E_RNA) where: Base-Base interactions energy: -238.293 where: short stacking energy: -90.255 Base-Backbone interact. energy: 0.045 local terms energy: -112.598494 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -309.590787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.048593 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.134 local terms energy: -98.796954 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -20.470 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -423.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.061029 (E_RNA) where: Base-Base interactions energy: -295.776 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.702 local terms energy: -127.582727 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -405.985850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.791687 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.004 local terms energy: -128.315295 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -400.564331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.564331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.731096 (E_RNA) where: Base-Base interactions energy: -281.267 where: short stacking energy: -111.826 Base-Backbone interact. energy: 3.239 local terms energy: -122.703165 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -401.435550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.470493 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.130 local terms energy: -126.880506 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -375.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.701462 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.152 local terms energy: -117.348764 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -380.833550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.968526 (E_RNA) where: Base-Base interactions energy: -258.132 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.120 local terms energy: -122.715890 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -35.090 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -375.693467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.158754 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.011 local terms energy: -119.174377 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -30.737 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -354.051273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.051273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.353541 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.240 local terms energy: -106.397446 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -310.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.748797 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.686 local terms energy: -95.617755 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -311.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911146 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.222 local terms energy: -86.782861 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -416.344075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.507754 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.695 local terms energy: -126.576699 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -406.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.303102 (E_RNA) where: Base-Base interactions energy: -285.419 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.178 local terms energy: -121.706093 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -399.087859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.087859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.373193 (E_RNA) where: Base-Base interactions energy: -266.880 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.480 local terms energy: -132.012516 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.804 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -383.441613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.441613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.863400 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.952 local terms energy: -122.439180 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -380.942587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.942587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.121388 (E_RNA) where: Base-Base interactions energy: -248.630 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.748 local terms energy: -131.743243 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -36.315 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: 120 Temperature: 1.150000 Total energy: -363.400907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.627190 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -104.768 Base-Backbone interact. energy: -0.071 local terms energy: -108.906327 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -24.714 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -376.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.004714 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.003 local terms energy: -115.423611 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -31.682 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -349.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.299075 (E_RNA) where: Base-Base interactions energy: -241.008 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.726 local terms energy: -107.564631 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -27.199 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -319.798362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453608 (E_RNA) where: Base-Base interactions energy: -217.462 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.700 local terms energy: -102.291987 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -25.517 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: 120 Temperature: 1.350000 Total energy: -312.276468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.041021 (E_RNA) where: Base-Base interactions energy: -213.725 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.762 local terms energy: -98.553603 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -19.934 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -417.218015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.218015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.651758 (E_RNA) where: Base-Base interactions energy: -284.638 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.263 local terms energy: -132.750718 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.030 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -409.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772563 (E_RNA) where: Base-Base interactions energy: -285.382 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.124 local terms energy: -124.266995 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -29.839 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -398.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.943716 (E_RNA) where: Base-Base interactions energy: -270.621 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.172 local terms energy: -128.150911 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -33.866 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -387.710467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.710467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979066 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.093 local terms energy: -125.271827 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -32.003 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: 121 Temperature: 1.100000 Total energy: -382.428879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.428879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529321 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -109.898 Base-Backbone interact. energy: -2.052 local terms energy: -120.550714 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 2.100 (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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -383.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688034 (E_RNA) where: Base-Base interactions energy: -263.982 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.119 local terms energy: -119.587402 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -361.480176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.480176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.507052 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.670 local terms energy: -106.161548 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -28.622 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -339.975450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.975450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.993215 (E_RNA) where: Base-Base interactions energy: -232.933 where: short stacking energy: -89.246 Base-Backbone interact. energy: -0.116 local terms energy: -107.944624 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 1.018 (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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -354.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.703953 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.597 local terms energy: -118.686094 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -32.878 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -334.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591298 (E_RNA) where: Base-Base interactions energy: -222.956 where: short stacking energy: -84.733 Base-Backbone interact. energy: -1.595 local terms energy: -110.040371 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -24.965 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -418.478605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.624544 (E_RNA) where: Base-Base interactions energy: -285.230 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.007 local terms energy: -133.387929 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.746 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: 122 Temperature: 0.950000 Total energy: -412.439176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.439176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.572844 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -125.977 Base-Backbone interact. energy: 1.092 local terms energy: -134.640858 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -36.290 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -382.211628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.284819 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.029 local terms energy: -115.325372 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -395.924558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.069444 (E_RNA) where: Base-Base interactions energy: -274.769 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.021 local terms energy: -121.278882 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -385.217724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257892 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.120 local terms energy: -125.447845 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.329 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -360.645496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.645496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.040336 (E_RNA) where: Base-Base interactions energy: -239.877 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.727 local terms energy: -120.436442 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -345.926923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071899 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.143 local terms energy: -108.415342 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -21.528 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -347.684305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870098 (E_RNA) where: Base-Base interactions energy: -242.784 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.292 local terms energy: -104.793400 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -354.351700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.351700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996223 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.026 local terms energy: -106.253644 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -316.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.116174 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -89.345 Base-Backbone interact. energy: -0.085 local terms energy: -102.586758 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -422.740890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794022 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -127.302 Base-Backbone interact. energy: -0.019 local terms energy: -140.984763 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -36.942 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: 123 Temperature: 0.950000 Total energy: -414.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.480592 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.689 local terms energy: -120.967126 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.703 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: 123 Temperature: 1.000000 Total energy: -388.891770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.425703 (E_RNA) where: Base-Base interactions energy: -270.838 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.167 local terms energy: -118.420593 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -26.596 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -395.209946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.209946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278484 (E_RNA) where: Base-Base interactions energy: -281.823 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.908 local terms energy: -113.548452 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -391.403858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465775 (E_RNA) where: Base-Base interactions energy: -268.090 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.439 local terms energy: -122.936246 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -36.716 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -353.465437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.465437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722714 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -93.873 Base-Backbone interact. energy: -1.048 local terms energy: -116.414014 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -354.948183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.948183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.419975 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -103.430 Base-Backbone interact. energy: 0.493 local terms energy: -116.393787 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -327.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.276828 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -85.886 Base-Backbone interact. energy: 4.300 local terms energy: -102.154251 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -316.314193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.314193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530899 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.098 local terms energy: -94.949360 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -328.972215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.972215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066964 (E_RNA) where: Base-Base interactions energy: -229.323 where: short stacking energy: -86.909 Base-Backbone interact. energy: -1.554 local terms energy: -100.190599 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -420.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520498 (E_RNA) where: Base-Base interactions energy: -287.340 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.482 local terms energy: -132.698501 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.384 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: 124 Temperature: 0.950000 Total energy: -404.845005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.845005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.078408 (E_RNA) where: Base-Base interactions energy: -273.904 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.088 local terms energy: -131.086296 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -35.045 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -408.921052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184433 (E_RNA) where: Base-Base interactions energy: -282.201 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.160 local terms energy: -126.823639 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -31.229 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -381.109697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675582 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.792 local terms energy: -123.520619 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -27.250 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -378.778305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.778305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935284 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.099 local terms energy: -121.091262 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -33.102 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: 124 Temperature: 1.150000 Total energy: -381.070623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.070623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237041 (E_RNA) where: Base-Base interactions energy: -264.004 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.391 local terms energy: -116.841694 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -345.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.434724 (E_RNA) where: Base-Base interactions energy: -250.268 where: short stacking energy: -98.406 Base-Backbone interact. energy: 1.562 local terms energy: -96.728998 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -23.218 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -365.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.156029 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -106.374 Base-Backbone interact. energy: 0.207 local terms energy: -111.217570 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.534 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -323.100413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.852962 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -88.351 Base-Backbone interact. energy: 2.379 local terms energy: -106.016966 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -320.284949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.284949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.462755 (E_RNA) where: Base-Base interactions energy: -218.513 where: short stacking energy: -89.567 Base-Backbone interact. energy: 0.752 local terms energy: -106.701792 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -414.192330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.192330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.256181 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -121.307 Base-Backbone interact. energy: 0.831 local terms energy: -126.046065 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -403.493528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.493528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.685498 (E_RNA) where: Base-Base interactions energy: -277.896 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.580 local terms energy: -125.210408 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -399.738188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.738188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.808756 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -113.037 Base-Backbone interact. energy: -0.126 local terms energy: -138.099250 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -390.976878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.976878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.162964 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.095 local terms energy: -131.669963 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.462 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: 125 Temperature: 1.100000 Total energy: -372.270562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.275948 (E_RNA) where: Base-Base interactions energy: -261.499 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.101 local terms energy: -110.675791 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -367.666039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.936599 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.583 local terms energy: -111.445750 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -347.121636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.121636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433829 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.483 local terms energy: -110.203500 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -352.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.365732 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.291 local terms energy: -112.093433 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -320.773665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.974323 (E_RNA) where: Base-Base interactions energy: -218.910 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.178 local terms energy: -101.886163 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -314.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.175560 (E_RNA) where: Base-Base interactions energy: -209.131 where: short stacking energy: -77.884 Base-Backbone interact. energy: 0.436 local terms energy: -106.480046 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -414.138868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.138868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.261812 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -119.197 Base-Backbone interact. energy: -1.310 local terms energy: -125.529513 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -26.305 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -406.718312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.449100 (E_RNA) where: Base-Base interactions energy: -279.109 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.005 local terms energy: -128.335198 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -390.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.914254 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.181 local terms energy: -132.774070 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -367.572946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.572946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624985 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -104.514 Base-Backbone interact. energy: 0.144 local terms energy: -118.241317 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -23.819 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -352.209652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517037 (E_RNA) where: Base-Base interactions energy: -246.945 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.082 local terms energy: -105.489944 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -366.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334219 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.028 local terms energy: -124.875997 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -382.193958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303191 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -106.969 Base-Backbone interact. energy: -1.746 local terms energy: -110.547363 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -334.165754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.165754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.042779 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -88.391 Base-Backbone interact. energy: 1.521 local terms energy: -114.930673 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.436 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -343.762107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155634 (E_RNA) where: Base-Base interactions energy: -241.651 where: short stacking energy: -91.760 Base-Backbone interact. energy: 1.294 local terms energy: -103.798328 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -20.409 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: 126 Temperature: 1.350000 Total energy: -319.821080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.821080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.383204 (E_RNA) where: Base-Base interactions energy: -229.673 where: short stacking energy: -96.925 Base-Backbone interact. energy: -0.409 local terms energy: -90.301468 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -20.479 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -419.024375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.152568 (E_RNA) where: Base-Base interactions energy: -288.189 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.019 local terms energy: -130.944984 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -31.985 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: 127 Temperature: 0.950000 Total energy: -407.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.602654 (E_RNA) where: Base-Base interactions energy: -289.214 where: short stacking energy: -125.555 Base-Backbone interact. energy: 2.089 local terms energy: -120.477570 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -32.549 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -388.137469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.637973 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.321 local terms energy: -117.282988 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -378.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607782 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.204 local terms energy: -113.755065 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -29.988 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -357.684790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.684790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.823631 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.109 local terms energy: -120.411177 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -376.461806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.461806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.807723 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -102.814 Base-Backbone interact. energy: -0.329 local terms energy: -109.962774 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -373.500634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.500634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847470 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.240 local terms energy: -114.234037 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.126 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -344.599286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.753490 (E_RNA) where: Base-Base interactions energy: -236.793 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.226 local terms energy: -109.734086 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 2.154 (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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -343.846563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.846563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413904 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.744 local terms energy: -106.348943 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -339.975781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.975781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.482452 (E_RNA) where: Base-Base interactions energy: -242.822 where: short stacking energy: -91.070 Base-Backbone interact. energy: -1.027 local terms energy: -96.634212 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -20.273 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -413.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.157459 (E_RNA) where: Base-Base interactions energy: -288.043 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.777 local terms energy: -125.337699 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -403.371947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.471639 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -122.027 Base-Backbone interact. energy: 0.094 local terms energy: -121.758235 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -36.465 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -392.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554196 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.689 local terms energy: -118.291259 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -375.610147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026058 (E_RNA) where: Base-Base interactions energy: -252.351 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.211 local terms energy: -123.464446 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -374.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.605559 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.298 local terms energy: -102.561016 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -362.252610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.252610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.520023 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.075 local terms energy: -105.363926 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -364.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.759464 (E_RNA) where: Base-Base interactions energy: -253.084 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.153 local terms energy: -111.522868 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -28.209 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -352.672742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.672742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679019 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -110.186 Base-Backbone interact. energy: 0.965 local terms energy: -114.604404 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.945 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -328.728809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.728809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990353 (E_RNA) where: Base-Base interactions energy: -223.083 where: short stacking energy: -100.927 Base-Backbone interact. energy: -0.016 local terms energy: -107.891544 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -329.274568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.274568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.657985 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -98.688 Base-Backbone interact. energy: 1.119 local terms energy: -97.182321 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -26.776 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -406.762500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.963591 (E_RNA) where: Base-Base interactions energy: -279.148 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.226 local terms energy: -127.590194 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -413.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.752023 (E_RNA) where: Base-Base interactions energy: -283.169 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.210 local terms energy: -130.372504 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -391.123450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.393492 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -110.918 Base-Backbone interact. energy: 2.508 local terms energy: -122.757839 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -30.066 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -384.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.957566 (E_RNA) where: Base-Base interactions energy: -264.952 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.120 local terms energy: -119.885660 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -380.231914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.231914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.356568 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.667 local terms energy: -121.319893 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -27.657 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -362.962354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.962354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.257533 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -105.587 Base-Backbone interact. energy: 1.042 local terms energy: -119.420556 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -27.675 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -359.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768125 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.241 local terms energy: -110.680512 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -323.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762644 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -96.884 Base-Backbone interact. energy: 0.021 local terms energy: -101.293833 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -327.933495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.615048 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.217 local terms energy: -94.213091 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -316.319782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.945133 (E_RNA) where: Base-Base interactions energy: -211.223 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.376 local terms energy: -109.346180 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -412.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.320936 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -113.603 Base-Backbone interact. energy: -0.651 local terms energy: -133.069632 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -415.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305049 (E_RNA) where: Base-Base interactions energy: -289.406 where: short stacking energy: -125.566 Base-Backbone interact. energy: 4.471 local terms energy: -130.370620 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.020 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -390.453544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.453544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717422 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.177 local terms energy: -115.692245 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -395.422350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.611500 (E_RNA) where: Base-Base interactions energy: -273.456 where: short stacking energy: -119.007 Base-Backbone interact. energy: 1.017 local terms energy: -123.172184 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -31.440 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: 130 Temperature: 1.100000 Total energy: -371.588220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.588220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.714501 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.590 local terms energy: -112.804039 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -367.941748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.941748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.541238 (E_RNA) where: Base-Base interactions energy: -247.416 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.356 local terms energy: -120.769278 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -369.716683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.716683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.808194 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.058 local terms energy: -124.938642 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.572 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: 130 Temperature: 1.250000 Total energy: -337.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.680426 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.452 local terms energy: -100.768365 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -28.518 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -314.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.762739 (E_RNA) where: Base-Base interactions energy: -219.214 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.198 local terms energy: -97.351384 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 2.145 (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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -314.643662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.643662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948944 (E_RNA) where: Base-Base interactions energy: -215.303 where: short stacking energy: -86.285 Base-Backbone interact. energy: 0.068 local terms energy: -100.713126 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -22.878 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -408.048824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.048824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160582 (E_RNA) where: Base-Base interactions energy: -283.046 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.355 local terms energy: -124.759126 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -402.392338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.448697 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.015 local terms energy: -133.206778 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -393.033460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322822 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.265 local terms energy: -124.053591 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -390.656240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861961 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -117.532 Base-Backbone interact. energy: 3.730 local terms energy: -125.076672 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -364.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.082004 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -87.037 Base-Backbone interact. energy: 0.175 local terms energy: -119.653700 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -26.414 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -347.571913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.854276 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.094 local terms energy: -105.626156 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -355.239513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.239513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.464682 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -106.831 Base-Backbone interact. energy: -0.853 local terms energy: -100.832539 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -317.801192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.801192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.508220 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -90.382 Base-Backbone interact. energy: -0.218 local terms energy: -101.684485 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -301.486050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.486050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787092 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -82.195 Base-Backbone interact. energy: -1.083 local terms energy: -82.755485 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -15.063 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -327.313758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813630 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.209 local terms energy: -110.604235 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -412.464537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.464537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.593059 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.167 local terms energy: -127.296281 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -26.520 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: 132 Temperature: 0.950000 Total energy: -400.737725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.737725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.921986 (E_RNA) where: Base-Base interactions energy: -274.824 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.003 local terms energy: -126.094917 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -406.172337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.172337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.250374 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.899 local terms energy: -120.189619 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -393.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.613232 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.141 local terms energy: -124.673941 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -369.413115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.680710 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.412 local terms energy: -106.332397 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -29.499 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -368.545087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.984508 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.000 local terms energy: -118.365827 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -345.767584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.767584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.328654 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.088 local terms energy: -105.004875 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -371.117693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422865 (E_RNA) where: Base-Base interactions energy: -260.739 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.094 local terms energy: -110.590600 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -329.626694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.626694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203550 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.482 local terms energy: -120.041693 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -312.758515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.091144 (E_RNA) where: Base-Base interactions energy: -213.085 where: short stacking energy: -82.092 Base-Backbone interact. energy: 2.179 local terms energy: -102.185743 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -414.583855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.583855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.611184 (E_RNA) where: Base-Base interactions energy: -290.269 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.664 local terms energy: -123.678275 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -29.387 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -415.426840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.426840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.648794 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.107 local terms energy: -123.551472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.549 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -402.844458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.970860 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.521 local terms energy: -128.740632 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -32.550 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -376.163150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.163150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232467 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.216 local terms energy: -118.279305 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -392.711681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.804222 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.082 local terms energy: -121.667654 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.183 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -367.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.264477 (E_RNA) where: Base-Base interactions energy: -263.825 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.133 local terms energy: -106.306692 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -372.664028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.141063 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.022 local terms energy: -113.079510 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -32.791 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -348.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.818101 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -95.489 Base-Backbone interact. energy: -1.904 local terms energy: -116.252013 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -332.936021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.936021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.098192 (E_RNA) where: Base-Base interactions energy: -225.748 where: short stacking energy: -89.554 Base-Backbone interact. energy: 2.871 local terms energy: -110.221090 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.373 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -341.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852347 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.031 local terms energy: -113.661823 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -24.603 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -420.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.665857 (E_RNA) where: Base-Base interactions energy: -298.016 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.173 local terms energy: -122.477229 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -29.401 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -406.206970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.206970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.324387 (E_RNA) where: Base-Base interactions energy: -284.707 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.279 local terms energy: -121.338654 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -30.022 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: 134 Temperature: 1.000000 Total energy: -398.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.643859 (E_RNA) where: Base-Base interactions energy: -276.061 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.248 local terms energy: -122.335070 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -30.139 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -345.913550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622024 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -112.244 Base-Backbone interact. energy: 0.649 local terms energy: -110.530966 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 2.708 (S_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: 134 Temperature: 1.100000 Total energy: -384.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666968 (E_RNA) where: Base-Base interactions energy: -264.335 where: short stacking energy: -111.012 Base-Backbone interact. energy: 1.214 local terms energy: -121.546197 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -380.535619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.535619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.328507 (E_RNA) where: Base-Base interactions energy: -276.665 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.975 local terms energy: -103.687624 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -378.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.482136 (E_RNA) where: Base-Base interactions energy: -271.891 where: short stacking energy: -110.435 Base-Backbone interact. energy: 1.797 local terms energy: -110.388843 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -340.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421908 (E_RNA) where: Base-Base interactions energy: -216.251 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.198 local terms energy: -123.972824 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -29.850 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: 134 Temperature: 1.300000 Total energy: -357.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.128941 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.151 local terms energy: -109.013423 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -25.872 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -320.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.424378 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -89.320 Base-Backbone interact. energy: 3.350 local terms energy: -84.647291 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -23.058 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -406.580639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.580639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.819416 (E_RNA) where: Base-Base interactions energy: -288.143 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.113 local terms energy: -118.563447 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.678 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -415.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.017394 (E_RNA) where: Base-Base interactions energy: -298.728 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.241 local terms energy: -117.048271 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -405.043834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051218 (E_RNA) where: Base-Base interactions energy: -273.404 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.573 local terms energy: -131.074436 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -381.464364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.464364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851741 (E_RNA) where: Base-Base interactions energy: -267.597 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.017 local terms energy: -114.237677 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -29.079 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -348.226869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.226869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368277 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.149 local terms energy: -100.895384 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.278 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -365.061440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.630381 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.490 local terms energy: -119.990298 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -388.771001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418552 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.127 local terms energy: -127.964155 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 1.648 (S_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: 135 Temperature: 1.250000 Total energy: -355.738806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.078046 (E_RNA) where: Base-Base interactions energy: -242.337 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.251 local terms energy: -113.489832 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -29.616 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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -315.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.311962 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.024 local terms energy: -92.308811 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -19.732 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -320.653418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.653418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.612318 (E_RNA) where: Base-Base interactions energy: -218.507 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.290 local terms energy: -103.815537 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 1.959 (S_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: 136 Temperature: 0.900000 Total energy: -419.478720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.478720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.640174 (E_RNA) where: Base-Base interactions energy: -297.013 where: short stacking energy: -120.295 Base-Backbone interact. energy: 0.444 local terms energy: -123.070587 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -33.314 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -413.854046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.854046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.078830 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.253 local terms energy: -128.195292 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -413.907674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.907674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.384692 (E_RNA) where: Base-Base interactions energy: -279.259 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.011 local terms energy: -135.114327 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.527 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -396.737180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305237 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.771 local terms energy: -124.755083 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -26.526 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -382.417371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.155884 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.075 local terms energy: -121.964476 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -33.980 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -359.043918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.329297 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.174 local terms energy: -100.724346 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -25.216 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -365.354070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.354070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.097432 (E_RNA) where: Base-Base interactions energy: -256.087 where: short stacking energy: -113.245 Base-Backbone interact. energy: 1.585 local terms energy: -111.595553 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -336.801362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273613 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -90.812 Base-Backbone interact. energy: 0.444 local terms energy: -97.812474 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -340.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784185 (E_RNA) where: Base-Base interactions energy: -235.710 where: short stacking energy: -108.771 Base-Backbone interact. energy: 1.187 local terms energy: -110.260953 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -326.884885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.884885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406509 (E_RNA) where: Base-Base interactions energy: -237.354 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.060 local terms energy: -89.991986 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -424.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407906 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.579 local terms energy: -122.359749 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -29.023 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -408.045044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.045044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374181 (E_RNA) where: Base-Base interactions energy: -281.786 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.153 local terms energy: -126.435215 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -399.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.618600 (E_RNA) where: Base-Base interactions energy: -283.111 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.829 local terms energy: -115.678381 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -31.285 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -400.522651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860874 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.029 local terms energy: -122.762610 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -33.307 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -404.405212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.650714 (E_RNA) where: Base-Base interactions energy: -274.842 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.143 local terms energy: -129.665857 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -372.850863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.029793 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.088 local terms energy: -109.611880 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -366.988832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.238276 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.785 local terms energy: -113.345773 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -343.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718227 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -104.271 Base-Backbone interact. energy: 0.168 local terms energy: -100.176394 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -25.005 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: 137 Temperature: 1.300000 Total energy: -361.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.497112 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.190 local terms energy: -120.328896 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -318.859619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771828 (E_RNA) where: Base-Base interactions energy: -220.591 where: short stacking energy: -91.722 Base-Backbone interact. energy: 0.797 local terms energy: -101.978094 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -417.886798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.886798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.077400 (E_RNA) where: Base-Base interactions energy: -277.512 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.016 local terms energy: -140.549551 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.822 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: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -419.054714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.054714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329984 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.625 local terms energy: -126.315478 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -28.830 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -394.528437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.764635 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.723 local terms energy: -127.491843 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -29.818 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -385.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.681382 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.205 local terms energy: -118.627724 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -391.335563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793523 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -108.656 Base-Backbone interact. energy: 0.342 local terms energy: -117.035863 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -372.666475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.666475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.831270 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.395 local terms energy: -104.970650 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -358.606222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.053656 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.164 local terms energy: -117.517916 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -341.962196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.962196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980025 (E_RNA) where: Base-Base interactions energy: -240.372 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.497 local terms energy: -101.111479 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -335.518743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.518743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.852908 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.178 local terms energy: -97.164365 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -319.691461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.691461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.778378 (E_RNA) where: Base-Base interactions energy: -215.204 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.103 local terms energy: -107.471910 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -410.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.063461 (E_RNA) where: Base-Base interactions energy: -271.801 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.008 local terms energy: -139.255134 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -35.910 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -421.351702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.351702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520986 (E_RNA) where: Base-Base interactions energy: -295.174 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.316 local terms energy: -126.031138 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -31.867 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: 139 Temperature: 1.000000 Total energy: -394.667026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.667026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848856 (E_RNA) where: Base-Base interactions energy: -255.121 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.090 local terms energy: -139.637149 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -395.845180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.845180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.444797 (E_RNA) where: Base-Base interactions energy: -267.414 where: short stacking energy: -116.241 Base-Backbone interact. energy: 0.119 local terms energy: -129.150676 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -32.656 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -381.687288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.687288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.873626 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.237 local terms energy: -122.042055 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -30.795 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -377.475709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611973 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.075 local terms energy: -130.164039 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.160 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -382.014819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175283 (E_RNA) where: Base-Base interactions energy: -257.937 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.121 local terms energy: -124.117081 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -343.962563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.962563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.049135 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.266 local terms energy: -95.398090 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -22.258 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -339.237029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.237029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.524772 (E_RNA) where: Base-Base interactions energy: -233.966 where: short stacking energy: -89.397 Base-Backbone interact. energy: -0.195 local terms energy: -105.363730 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -28.003 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -325.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.358994 (E_RNA) where: Base-Base interactions energy: -229.730 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.276 local terms energy: -98.352674 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -405.845730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988441 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.285 local terms energy: -126.210683 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -421.329924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.329924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510352 (E_RNA) where: Base-Base interactions energy: -271.445 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.254 local terms energy: -149.811766 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -405.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.601987 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.041 local terms energy: -135.394745 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -388.685984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797866 (E_RNA) where: Base-Base interactions energy: -273.926 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.003 local terms energy: -114.868491 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -31.649 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -391.031412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181370 (E_RNA) where: Base-Base interactions energy: -272.812 where: short stacking energy: -116.212 Base-Backbone interact. energy: 1.928 local terms energy: -120.296773 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -378.507043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630814 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.126 local terms energy: -125.388004 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -28.084 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: 140 Temperature: 1.200000 Total energy: -365.638145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.638145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.078896 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.122 local terms energy: -114.059475 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -32.702 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -366.258909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.258909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.292480 (E_RNA) where: Base-Base interactions energy: -261.205 where: short stacking energy: -109.138 Base-Backbone interact. energy: 2.435 local terms energy: -108.521762 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -31.111 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -316.145343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998191 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.291 local terms energy: -96.085600 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -327.817504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.430035 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.174 local terms energy: -102.111410 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -420.871691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.871691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017033 (E_RNA) where: Base-Base interactions energy: -294.875 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.166 local terms energy: -125.976158 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -400.839149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.839149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.058872 (E_RNA) where: Base-Base interactions energy: -266.545 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.042 local terms energy: -134.471961 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.821 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -403.223452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.223452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360396 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.248 local terms energy: -130.204791 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -382.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.613387 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -98.490 Base-Backbone interact. energy: -0.621 local terms energy: -126.402418 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -388.160415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.160415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388591 (E_RNA) where: Base-Base interactions energy: -270.182 where: short stacking energy: -109.424 Base-Backbone interact. energy: 0.321 local terms energy: -118.527378 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -377.134106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.173828 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.601 local terms energy: -126.175517 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.597 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -359.490683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.490683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659071 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -110.043 Base-Backbone interact. energy: 0.105 local terms energy: -114.234426 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -338.637045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.637045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080904 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.465 local terms energy: -112.284091 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -343.600941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.600941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.053540 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.157 local terms energy: -104.149037 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -331.096563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922374 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.134 local terms energy: -115.535651 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -413.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.964691 (E_RNA) where: Base-Base interactions energy: -288.327 where: short stacking energy: -110.300 Base-Backbone interact. energy: -1.148 local terms energy: -124.489379 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -30.158 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: 142 Temperature: 0.950000 Total energy: -403.028626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.028626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.046479 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.045 local terms energy: -135.729410 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -405.328899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.328899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.457535 (E_RNA) where: Base-Base interactions energy: -280.442 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.669 local terms energy: -124.347278 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -383.710901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.710901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.803615 (E_RNA) where: Base-Base interactions energy: -257.645 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.005 local terms energy: -126.153908 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -27.973 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -379.298255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.298255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.799929 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.462 local terms energy: -112.641129 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.958 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -379.364157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.364157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955150 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -99.510 Base-Backbone interact. energy: -1.008 local terms energy: -123.891752 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -351.952452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.952452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276178 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -105.347 Base-Backbone interact. energy: 1.101 local terms energy: -94.975042 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -350.067239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.067239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.220985 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -96.733 Base-Backbone interact. energy: 1.971 local terms energy: -112.107898 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -26.662 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -344.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.260495 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.083 local terms energy: -106.138048 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -328.342307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.342307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.454197 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.064 local terms energy: -104.704220 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -400.113398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.113398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.695052 (E_RNA) where: Base-Base interactions energy: -269.035 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.398 local terms energy: -131.261506 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.543 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -387.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.602349 (E_RNA) where: Base-Base interactions energy: -264.177 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.183 local terms energy: -123.242501 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -401.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.202162 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.022 local terms energy: -134.761852 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -383.064873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.064873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688879 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.012 local terms energy: -126.375845 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -32.339 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -374.857102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.047551 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.497 local terms energy: -116.171600 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -371.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.799613 (E_RNA) where: Base-Base interactions energy: -256.673 where: short stacking energy: -111.623 Base-Backbone interact. energy: -0.364 local terms energy: -114.762831 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -364.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.722292 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -93.927 Base-Backbone interact. energy: 1.962 local terms energy: -111.877608 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -345.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.977479 (E_RNA) where: Base-Base interactions energy: -244.285 where: short stacking energy: -94.748 Base-Backbone interact. energy: 0.420 local terms energy: -102.112925 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -17.701 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -333.670905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753602 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.254 local terms energy: -109.606723 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -21.384 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -319.506176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.871618 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.263 local terms energy: -102.347878 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -396.978461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.978461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.311900 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.259 local terms energy: -129.960728 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -396.886514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.076086 (E_RNA) where: Base-Base interactions energy: -271.161 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.027 local terms energy: -125.888124 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -394.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.601658 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.084 local terms energy: -122.853172 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.127 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -393.801623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.801623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.269571 (E_RNA) where: Base-Base interactions energy: -274.864 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.010 local terms energy: -119.395160 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -384.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.121001 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.108 local terms energy: -121.237692 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -32.199 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: 144 Temperature: 1.150000 Total energy: -376.100634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.100634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.448035 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -118.214 Base-Backbone interact. energy: 1.130 local terms energy: -113.779590 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -29.381 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -364.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.984981 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.830 local terms energy: -117.494343 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -362.369085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.872513 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.003 local terms energy: -110.440290 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -325.993690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.993690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060718 (E_RNA) where: Base-Base interactions energy: -234.671 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.341 local terms energy: -91.049031 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -22.324 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -317.841640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.841640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.930133 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.061 local terms energy: -106.677845 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -409.820837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.820837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.936025 (E_RNA) where: Base-Base interactions energy: -284.544 where: short stacking energy: -127.466 Base-Backbone interact. energy: 0.055 local terms energy: -125.447139 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -37.091 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -411.446662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.446662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.535053 (E_RNA) where: Base-Base interactions energy: -285.129 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.316 local terms energy: -126.090218 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -396.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753188 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.494 local terms energy: -122.906813 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -381.536471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.519335 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.226 local terms energy: -121.182414 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -382.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182553 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.267 local terms energy: -120.027277 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -34.188 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: 145 Temperature: 1.150000 Total energy: -371.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182182 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.274 local terms energy: -106.529027 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -27.885 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -363.235329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.235329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.360556 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -98.245 Base-Backbone interact. energy: -1.035 local terms energy: -109.626096 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -334.296182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.296182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681193 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.328 local terms energy: -110.775725 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -346.250003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.250003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576658 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -90.310 Base-Backbone interact. energy: 0.143 local terms energy: -112.711369 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -347.279502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.279502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666150 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -96.348 Base-Backbone interact. energy: -1.046 local terms energy: -113.940724 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -30.637 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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -410.362182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.362182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.747816 (E_RNA) where: Base-Base interactions energy: -278.024 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.107 local terms energy: -132.616705 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -407.714832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.714832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.804881 (E_RNA) where: Base-Base interactions energy: -279.267 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.711 local terms energy: -127.826592 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -31.440 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -397.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.787397 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.285 local terms energy: -128.806995 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.010 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -392.555643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.966783 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.533 local terms energy: -122.255887 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -29.764 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -379.915824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.239471 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.092 local terms energy: -116.513193 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -31.613 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -377.276670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445440 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.126 local terms energy: -110.134727 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -30.131 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: 146 Temperature: 1.200000 Total energy: -386.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045804 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.168 local terms energy: -124.848454 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -337.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312026 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.135 local terms energy: -108.584987 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -380.118842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.169208 (E_RNA) where: Base-Base interactions energy: -267.612 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.129 local terms energy: -112.428264 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -34.757 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -324.674533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.094334 (E_RNA) where: Base-Base interactions energy: -225.754 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.259 local terms energy: -99.081242 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -412.788220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.788220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.842239 (E_RNA) where: Base-Base interactions energy: -280.766 where: short stacking energy: -117.538 Base-Backbone interact. energy: -1.916 local terms energy: -130.160685 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -32.040 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -390.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017986 (E_RNA) where: Base-Base interactions energy: -266.283 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.140 local terms energy: -124.594748 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -399.310187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.413724 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.473 local terms energy: -125.484593 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -32.434 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -385.684233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.684233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854544 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.114 local terms energy: -111.975511 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -380.017866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.017866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.261040 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -106.159 Base-Backbone interact. energy: 1.189 local terms energy: -120.396850 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -359.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.059190 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.247 local terms energy: -107.031637 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -24.404 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -377.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373273 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.046 local terms energy: -121.555256 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -335.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.862285 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.221 local terms energy: -107.292470 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -329.987254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.987254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.382092 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.603 local terms energy: -99.394909 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -29.127 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -311.379234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.379234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699092 (E_RNA) where: Base-Base interactions energy: -216.348 where: short stacking energy: -70.593 Base-Backbone interact. energy: 1.585 local terms energy: -96.935979 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: 0.061 tors. eta vs tors. theta energy: -18.113 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -405.230961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.230961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.638104 (E_RNA) where: Base-Base interactions energy: -275.936 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.021 local terms energy: -129.681199 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -409.340965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.340965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.520550 (E_RNA) where: Base-Base interactions energy: -279.145 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.076 local terms energy: -130.299738 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -401.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.096793 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.056 local terms energy: -131.637239 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -387.940769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.940769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119560 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.051 local terms energy: -121.739748 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -379.182933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.320471 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.663 local terms energy: -122.027616 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -365.894843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.894843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988906 (E_RNA) where: Base-Base interactions energy: -248.422 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.319 local terms energy: -117.247766 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -354.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.273706 (E_RNA) where: Base-Base interactions energy: -243.081 where: short stacking energy: -100.994 Base-Backbone interact. energy: -2.053 local terms energy: -110.140062 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -359.508752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.632090 (E_RNA) where: Base-Base interactions energy: -255.980 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.024 local terms energy: -103.629018 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -339.267595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.267595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948658 (E_RNA) where: Base-Base interactions energy: -229.930 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.154 local terms energy: -109.864947 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -338.469582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.682197 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -102.101 Base-Backbone interact. energy: 0.091 local terms energy: -94.475414 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -393.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598294 (E_RNA) where: Base-Base interactions energy: -271.753 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.081 local terms energy: -121.764046 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -28.116 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -417.488197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.488197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.741888 (E_RNA) where: Base-Base interactions energy: -289.497 where: short stacking energy: -122.283 Base-Backbone interact. energy: 1.380 local terms energy: -129.624912 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -392.382384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.382384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538000 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.064 local terms energy: -121.966777 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -391.389585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.389585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470143 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -107.985 Base-Backbone interact. energy: 1.108 local terms energy: -118.120396 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -367.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849595 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -102.910 Base-Backbone interact. energy: 1.041 local terms energy: -110.909075 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -29.011 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -377.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047337 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.147 local terms energy: -126.915464 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -28.501 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -372.013570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.013570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.179865 (E_RNA) where: Base-Base interactions energy: -255.402 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.146 local terms energy: -116.632650 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -349.690770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.690770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.783813 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -86.355 Base-Backbone interact. energy: 0.222 local terms energy: -115.020503 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -333.271103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.271103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.026512 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.459 local terms energy: -103.790968 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -329.861961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.861961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864331 (E_RNA) where: Base-Base interactions energy: -232.293 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.244 local terms energy: -101.326808 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 4.002 (S_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: 150 Temperature: 0.900000 Total energy: -417.813214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.902323 (E_RNA) where: Base-Base interactions energy: -284.636 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.060 local terms energy: -133.206365 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -397.513653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.513653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639111 (E_RNA) where: Base-Base interactions energy: -271.096 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.146 local terms energy: -126.397282 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -391.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.471861 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.038 local terms energy: -124.691888 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -386.340740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.511043 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.056 local terms energy: -130.075172 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -29.615 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -373.678625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.827774 (E_RNA) where: Base-Base interactions energy: -262.804 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.198 local terms energy: -110.825831 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -367.715624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325033 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -113.760 Base-Backbone interact. energy: 0.690 local terms energy: -119.356365 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -368.777837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.777837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020345 (E_RNA) where: Base-Base interactions energy: -258.300 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.162 local terms energy: -110.558464 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -30.461 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -358.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.833479 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.066 local terms energy: -105.466406 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -328.302184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.302184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574423 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -97.932 Base-Backbone interact. energy: 2.175 local terms energy: -100.834444 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 1.272 (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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -320.798442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.406603 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -82.372 Base-Backbone interact. energy: -0.168 local terms energy: -98.785740 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -27.318 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -420.536223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.875381 (E_RNA) where: Base-Base interactions energy: -291.615 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.029 local terms energy: -129.231576 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -408.324511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.418104 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -120.686 Base-Backbone interact. energy: 0.488 local terms energy: -132.961668 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -401.555577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.555577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228771 (E_RNA) where: Base-Base interactions energy: -272.976 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.018 local terms energy: -129.234297 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -383.946389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.144208 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -110.333 Base-Backbone interact. energy: -1.255 local terms energy: -120.168270 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.758 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -375.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.084032 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.174 local terms energy: -118.894684 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -30.920 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -383.949752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.949752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.976881 (E_RNA) where: Base-Base interactions energy: -270.139 where: short stacking energy: -105.673 Base-Backbone interact. energy: 0.135 local terms energy: -113.973264 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -29.978 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -368.251617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.057726 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.023 local terms energy: -106.707913 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -349.234720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.671739 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -96.797 Base-Backbone interact. energy: -0.219 local terms energy: -114.671040 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.358 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -369.186691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.186691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320391 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -102.417 Base-Backbone interact. energy: 2.294 local terms energy: -116.588320 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -26.531 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -315.963406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.963406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.988480 (E_RNA) where: Base-Base interactions energy: -212.826 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.031 local terms energy: -104.131503 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -21.464 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -420.293483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.528840 (E_RNA) where: Base-Base interactions energy: -290.200 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.003 local terms energy: -130.326607 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -37.484 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -411.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.866370 (E_RNA) where: Base-Base interactions energy: -275.233 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.103 local terms energy: -136.529788 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -33.475 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -391.547218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.547218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612640 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.649 local terms energy: -122.810278 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -381.411835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.504537 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.525 local terms energy: -121.470785 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -32.814 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -383.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479113 (E_RNA) where: Base-Base interactions energy: -267.837 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.133 local terms energy: -115.508517 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -383.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.882134 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.012 local terms energy: -125.793404 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -345.996980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.996980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.401566 (E_RNA) where: Base-Base interactions energy: -237.785 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.063 local terms energy: -110.553802 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -333.500569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.500569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.801036 (E_RNA) where: Base-Base interactions energy: -240.750 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.317 local terms energy: -92.733470 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -364.033701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.191359 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.048 local terms energy: -120.451851 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -32.025 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: 152 Temperature: 1.350000 Total energy: -320.557999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.858412 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.760 local terms energy: -92.102235 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -419.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.391059 (E_RNA) where: Base-Base interactions energy: -285.343 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.002 local terms energy: -134.046226 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -35.306 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -409.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.897592 (E_RNA) where: Base-Base interactions energy: -281.083 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.230 local terms energy: -128.584253 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -392.084562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.144372 (E_RNA) where: Base-Base interactions energy: -273.311 where: short stacking energy: -108.090 Base-Backbone interact. energy: 0.689 local terms energy: -119.522817 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -377.371231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916017 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -114.033 Base-Backbone interact. energy: 1.010 local terms energy: -121.589313 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -370.231138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.564412 (E_RNA) where: Base-Base interactions energy: -246.989 where: short stacking energy: -107.736 Base-Backbone interact. energy: 0.317 local terms energy: -123.892554 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -27.983 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -376.829976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.973540 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.065 local terms energy: -115.264652 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -29.537 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -348.772049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.772049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.293309 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.695 local terms energy: -108.664592 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -371.374447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.374447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.535265 (E_RNA) where: Base-Base interactions energy: -262.374 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.393 local terms energy: -108.768048 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -31.109 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -333.773653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.773653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.339099 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.332 local terms energy: -112.530500 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -340.560399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.560399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603975 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -87.377 Base-Backbone interact. energy: 0.594 local terms energy: -110.951459 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.625 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -421.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866756 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.403 local terms energy: -134.691843 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -35.920 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -400.226812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514722 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.081 local terms energy: -126.649827 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -402.209995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.209995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.263355 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.081 local terms energy: -118.721196 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -387.014173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463091 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.195 local terms energy: -123.211455 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -30.033 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -396.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.843592 (E_RNA) where: Base-Base interactions energy: -273.824 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.102 local terms energy: -124.917780 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -367.958231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.958231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290489 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.442 local terms energy: -117.554347 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -31.227 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: 154 Temperature: 1.200000 Total energy: -370.460450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915766 (E_RNA) where: Base-Base interactions energy: -258.743 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.237 local terms energy: -111.936201 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.171 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -333.716045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.716045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282323 (E_RNA) where: Base-Base interactions energy: -226.022 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.235 local terms energy: -111.024925 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -331.700893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.920774 (E_RNA) where: Base-Base interactions energy: -223.497 where: short stacking energy: -89.090 Base-Backbone interact. energy: 0.504 local terms energy: -108.927506 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -342.336567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.336567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863890 (E_RNA) where: Base-Base interactions energy: -237.931 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.162 local terms energy: -104.770345 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.128 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: 155 Temperature: 0.900000 Total energy: -420.302275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.302275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462885 (E_RNA) where: Base-Base interactions energy: -294.573 where: short stacking energy: -133.296 Base-Backbone interact. energy: 1.309 local terms energy: -127.198460 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -405.735930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.144016 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.108 local terms energy: -124.642531 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.816 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -381.751760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.751760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882131 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.482 local terms energy: -124.460475 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -30.576 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: 155 Temperature: 1.050000 Total energy: -403.112587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.112587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.549108 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.403 local terms energy: -116.125326 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -375.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.915738 (E_RNA) where: Base-Base interactions energy: -252.374 where: short stacking energy: -109.763 Base-Backbone interact. energy: 0.286 local terms energy: -123.828350 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -27.344 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -379.780754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.780754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.260333 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.833 local terms energy: -126.259763 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -32.853 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -372.518279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.518279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.703024 (E_RNA) where: Base-Base interactions energy: -248.290 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.778 local terms energy: -123.634103 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -29.951 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -312.206375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.206375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777957 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.051 local terms energy: -89.370761 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -346.881431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.881431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.344998 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.882 local terms energy: -112.373030 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -28.565 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -335.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973641 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -103.856 Base-Backbone interact. energy: 0.978 local terms energy: -104.450138 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -414.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543880 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.741 local terms energy: -139.187351 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.340 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -398.839776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.839776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.853475 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.017 local terms energy: -131.649422 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -397.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000222 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.114 local terms energy: -130.749757 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -359.792643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.792643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.922478 (E_RNA) where: Base-Base interactions energy: -253.710 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.144 local terms energy: -106.067979 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -24.512 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: 156 Temperature: 1.100000 Total energy: -390.682235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.682235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737672 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.127 local terms energy: -122.241522 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -345.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.957591 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.190 local terms energy: -108.899500 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -350.781881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945674 (E_RNA) where: Base-Base interactions energy: -248.414 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.417 local terms energy: -102.114684 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -372.503589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.669349 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -102.939 Base-Backbone interact. energy: 1.172 local terms energy: -115.620480 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -358.114775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.114775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.306781 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -104.636 Base-Backbone interact. energy: 0.114 local terms energy: -97.861872 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -24.252 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -333.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923841 (E_RNA) where: Base-Base interactions energy: -240.235 where: short stacking energy: -105.211 Base-Backbone interact. energy: 1.550 local terms energy: -98.238663 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -414.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.333256 (E_RNA) where: Base-Base interactions energy: -285.543 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.011 local terms energy: -128.779219 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -414.313713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.313713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.505251 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.431 local terms energy: -135.484499 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -402.074082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.074082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.733581 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.120 local terms energy: -118.143677 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -393.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932219 (E_RNA) where: Base-Base interactions energy: -266.757 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.001 local terms energy: -127.174025 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -361.300406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.300406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.583899 (E_RNA) where: Base-Base interactions energy: -249.346 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.784 local terms energy: -112.453496 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -24.380 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -358.652360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.652360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667547 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.123 local terms energy: -121.229572 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -378.904561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.257724 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.694 local terms energy: -118.041094 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -359.684972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.684972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.157811 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.172 local terms energy: -111.161419 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -348.063362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.063362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.302990 (E_RNA) where: Base-Base interactions energy: -254.061 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.483 local terms energy: -93.758720 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -315.775749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.100381 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.035 local terms energy: -100.144725 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 3.325 (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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -416.238783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.277921 (E_RNA) where: Base-Base interactions energy: -288.143 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.001 local terms energy: -128.133872 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -405.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.550935 (E_RNA) where: Base-Base interactions energy: -278.609 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.049 local terms energy: -126.893096 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -31.328 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -398.591243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.591243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.792749 (E_RNA) where: Base-Base interactions energy: -272.294 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.160 local terms energy: -126.338948 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -28.594 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -419.940113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.940113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227907 (E_RNA) where: Base-Base interactions energy: -297.185 where: short stacking energy: -125.555 Base-Backbone interact. energy: -0.038 local terms energy: -124.004327 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -357.928741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.928741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.826120 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -103.286 Base-Backbone interact. energy: 0.021 local terms energy: -123.838330 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -376.762360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979688 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -115.286 Base-Backbone interact. energy: 0.524 local terms energy: -129.236215 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 1.217 (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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -373.728064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115345 (E_RNA) where: Base-Base interactions energy: -263.515 where: short stacking energy: -105.940 Base-Backbone interact. energy: 0.126 local terms energy: -110.726269 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -31.839 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -344.120341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.120341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.444063 (E_RNA) where: Base-Base interactions energy: -238.621 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.453 local terms energy: -111.369588 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -324.851512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.851512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.289123 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.679 local terms energy: -98.372196 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 2.438 (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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -315.067113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.669918 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.319 local terms energy: -97.067846 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 2.603 (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: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -413.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.330720 (E_RNA) where: Base-Base interactions energy: -276.667 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.019 local terms energy: -136.645408 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -34.804 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -403.085687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.085687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278801 (E_RNA) where: Base-Base interactions energy: -275.025 where: short stacking energy: -122.009 Base-Backbone interact. energy: 0.223 local terms energy: -128.476557 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -29.635 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -396.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.431317 (E_RNA) where: Base-Base interactions energy: -273.211 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.572 local terms energy: -122.647870 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -27.737 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: 159 Temperature: 1.050000 Total energy: -405.111965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.111965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.620892 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -109.792 Base-Backbone interact. energy: 0.391 local terms energy: -113.541074 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -357.512400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.512400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.618474 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -97.057 Base-Backbone interact. energy: 0.199 local terms energy: -121.912179 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 3.106 (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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -365.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.327499 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.018 local terms energy: -114.063343 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 1.072 (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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -355.848536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.848536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.184755 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.154 local terms energy: -114.127115 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -326.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.851582 (E_RNA) where: Base-Base interactions energy: -219.631 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.942 local terms energy: -107.278041 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -23.317 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -324.506862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.506862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.608420 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.384 local terms energy: -104.895708 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -305.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959008 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.100 local terms energy: -97.493825 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -407.399540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.516497 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -113.441 Base-Backbone interact. energy: 0.293 local terms energy: -138.247970 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -397.587314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.587314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.063096 (E_RNA) where: Base-Base interactions energy: -275.437 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.271 local terms energy: -122.355249 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -409.739664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.739664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.497359 (E_RNA) where: Base-Base interactions energy: -284.680 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.867 local terms energy: -127.950712 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 3.758 (S_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: 160 Temperature: 1.050000 Total energy: -385.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908353 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.162 local terms energy: -115.191464 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -364.740623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.740623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.553784 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.129 local terms energy: -121.036014 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -333.915831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.915831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589559 (E_RNA) where: Base-Base interactions energy: -228.961 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.580 local terms energy: -105.048362 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -25.433 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -364.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539780 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -98.995 Base-Backbone interact. energy: 0.487 local terms energy: -124.610993 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -360.801932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550903 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.850 local terms energy: -111.868509 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -310.523197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.866966 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.570 local terms energy: -107.716113 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -305.542297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.542297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.434532 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.472 local terms energy: -102.121556 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -415.148714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.148714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340932 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.324 local terms energy: -140.121127 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -404.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.299592 (E_RNA) where: Base-Base interactions energy: -277.892 where: short stacking energy: -111.490 Base-Backbone interact. energy: 0.975 local terms energy: -127.381755 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -414.033257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.009941 (E_RNA) where: Base-Base interactions energy: -295.185 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.426 local terms energy: -123.398643 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 4.977 (S_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: 161 Temperature: 1.050000 Total energy: -399.800617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.800617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.656350 (E_RNA) where: Base-Base interactions energy: -282.943 where: short stacking energy: -103.345 Base-Backbone interact. energy: 0.140 local terms energy: -117.853320 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.110 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -382.734745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.734745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.321329 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.125 local terms energy: -119.761402 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -369.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608033 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -103.720 Base-Backbone interact. energy: 0.176 local terms energy: -117.394796 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -24.348 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -340.191927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743128 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.921 local terms energy: -110.316751 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -358.686820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.686820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273155 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -105.648 Base-Backbone interact. energy: 1.623 local terms energy: -112.507453 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -314.393120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.393120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.898747 (E_RNA) where: Base-Base interactions energy: -216.951 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.278 local terms energy: -97.670193 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.939 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: 161 Temperature: 1.350000 Total energy: -330.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449122 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -85.944 Base-Backbone interact. energy: 1.879 local terms energy: -111.260701 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -413.120747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.120747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.196007 (E_RNA) where: Base-Base interactions energy: -283.381 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.170 local terms energy: -129.644484 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -31.234 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -408.229841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.229841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.339543 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.242 local terms energy: -120.918285 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -411.242824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.242824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.109006 (E_RNA) where: Base-Base interactions energy: -290.384 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.354 local terms energy: -121.370730 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.866 (S_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: 162 Temperature: 1.050000 Total energy: -394.661210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.661210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.793274 (E_RNA) where: Base-Base interactions energy: -281.911 where: short stacking energy: -126.749 Base-Backbone interact. energy: -1.310 local terms energy: -114.571796 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 3.132 (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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -381.725603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.725603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.817914 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -109.559 Base-Backbone interact. energy: -1.572 local terms energy: -119.068898 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.845 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -368.909007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.942688 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.081 local terms energy: -118.733431 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -29.793 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -358.225359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.225359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506203 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.688 local terms energy: -120.862639 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -28.221 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: 162 Temperature: 1.250000 Total energy: -345.212592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.212592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.645679 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -113.714 Base-Backbone interact. energy: 0.229 local terms energy: -106.436795 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -340.643217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.643217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323369 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.322 local terms energy: -117.138087 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -326.807987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.807987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.295819 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.105 local terms energy: -91.817158 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -410.186219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.186219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.332332 (E_RNA) where: Base-Base interactions energy: -285.673 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.003 local terms energy: -124.656547 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -24.695 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -420.985870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.985870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.998144 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.217 local terms energy: -121.084685 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -397.216798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.332493 (E_RNA) where: Base-Base interactions energy: -269.713 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.752 local terms energy: -126.867720 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -385.828149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.828149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345517 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -107.337 Base-Backbone interact. energy: -1.176 local terms energy: -124.002562 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -376.288124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.288124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635804 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.899 local terms energy: -117.240465 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -365.860914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.860914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.734894 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.016 local terms energy: -101.327800 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -353.720572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.720572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.025255 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.169 local terms energy: -108.229183 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -24.868 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: 163 Temperature: 1.250000 Total energy: -351.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893586 (E_RNA) where: Base-Base interactions energy: -247.264 where: short stacking energy: -110.611 Base-Backbone interact. energy: -1.254 local terms energy: -108.375481 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 5.329 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -339.715674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843976 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.109 local terms energy: -101.183121 where: bonds (distance) C4'-P energy: -7.487 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -331.519700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847181 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.210 local terms energy: -97.430143 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -433.179569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.179569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451411 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.062 local terms energy: -130.016097 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 4.272 (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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -407.219922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.219922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.340714 (E_RNA) where: Base-Base interactions energy: -274.977 where: short stacking energy: -115.366 Base-Backbone interact. energy: 0.366 local terms energy: -132.729761 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -33.148 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: 164 Temperature: 1.000000 Total energy: -400.522477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.758344 (E_RNA) where: Base-Base interactions energy: -273.910 where: short stacking energy: -107.100 Base-Backbone interact. energy: 0.376 local terms energy: -127.224689 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -394.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.435955 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.291 local terms energy: -121.638076 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.433 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -389.456848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.456848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321864 (E_RNA) where: Base-Base interactions energy: -273.022 where: short stacking energy: -108.054 Base-Backbone interact. energy: 0.004 local terms energy: -117.303790 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.838 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: 164 Temperature: 1.150000 Total energy: -367.407559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.407559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.521290 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.034 local terms energy: -117.330388 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -359.658797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.658797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.547644 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.216 local terms energy: -116.604181 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -344.958056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.303017 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.956 local terms energy: -96.914366 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -328.443467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.443467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.613754 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -94.207 Base-Backbone interact. energy: 1.127 local terms energy: -98.722249 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -330.635071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.211605 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.036 local terms energy: -101.920744 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -431.707162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.707162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.540253 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.629 local terms energy: -129.114460 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -396.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.380075 (E_RNA) where: Base-Base interactions energy: -278.595 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.251 local terms energy: -118.533922 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -388.331259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.746864 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -124.043 Base-Backbone interact. energy: 1.727 local terms energy: -121.564973 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.847 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -393.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457846 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -118.316 Base-Backbone interact. energy: 0.701 local terms energy: -122.072362 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -32.072 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -367.089044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.089044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293188 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.076 local terms energy: -107.115019 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -378.122321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429454 (E_RNA) where: Base-Base interactions energy: -258.229 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.280 local terms energy: -119.920572 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -31.983 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -366.608411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.608411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053714 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -97.460 Base-Backbone interact. energy: -0.430 local terms energy: -123.626885 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -346.734261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897004 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.294 local terms energy: -95.713318 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -349.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.259373 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.030 local terms energy: -102.709636 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.836 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -339.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.405328 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.091 local terms energy: -103.321123 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -437.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769819 (E_RNA) where: Base-Base interactions energy: -297.270 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.220 local terms energy: -141.280167 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -393.869940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.486105 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -112.297 Base-Backbone interact. energy: -1.040 local terms energy: -132.188194 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -31.087 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -404.664755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.557445 (E_RNA) where: Base-Base interactions energy: -275.063 where: short stacking energy: -113.103 Base-Backbone interact. energy: -0.297 local terms energy: -131.197271 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -383.724129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778922 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.178 local terms energy: -123.024290 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -32.849 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -369.459475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.647407 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -109.268 Base-Backbone interact. energy: -0.097 local terms energy: -121.441702 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -361.800429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945327 (E_RNA) where: Base-Base interactions energy: -262.301 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.168 local terms energy: -99.476261 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -357.690875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.690875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.010682 (E_RNA) where: Base-Base interactions energy: -249.546 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.400 local terms energy: -108.064083 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -27.295 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -356.082203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.082203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486713 (E_RNA) where: Base-Base interactions energy: -243.799 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.192 local terms energy: -114.495174 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -342.170048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.170048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.366273 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -89.202 Base-Backbone interact. energy: 0.485 local terms energy: -106.830907 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -22.293 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -330.719087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.839452 (E_RNA) where: Base-Base interactions energy: -229.263 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.473 local terms energy: -101.103821 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -21.762 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -437.625702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.625702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.319329 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.009 local terms energy: -133.826329 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -394.743617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815262 (E_RNA) where: Base-Base interactions energy: -278.125 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.191 local terms energy: -116.498752 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -408.475770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.475770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.210286 (E_RNA) where: Base-Base interactions energy: -286.104 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.234 local terms energy: -123.872145 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -379.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.885784 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.138 local terms energy: -123.372368 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.471 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -374.608652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.608652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.024594 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.071 local terms energy: -116.438684 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -30.587 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -380.415346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.415346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710380 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -107.233 Base-Backbone interact. energy: -2.075 local terms energy: -112.183178 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -356.574093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.574093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.195566 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -102.755 Base-Backbone interact. energy: 0.899 local terms energy: -105.505665 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -25.015 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -352.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.927645 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.170 local terms energy: -103.794977 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -315.757402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.757402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.302396 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -89.137 Base-Backbone interact. energy: -1.100 local terms energy: -100.614367 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -335.581647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.581647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.340547 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.165 local terms energy: -101.922851 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -431.960403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.960403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316318 (E_RNA) where: Base-Base interactions energy: -302.615 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.705 local terms energy: -130.997058 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -384.958283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256423 (E_RNA) where: Base-Base interactions energy: -274.087 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.277 local terms energy: -110.892669 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -406.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.115555 (E_RNA) where: Base-Base interactions energy: -278.133 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.105 local terms energy: -129.877801 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -383.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107988 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.656 local terms energy: -118.399433 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -382.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.235577 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.031 local terms energy: -117.986478 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.390 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -367.606077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.606077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750592 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.103 local terms energy: -115.364689 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -369.963903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.963903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.748255 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.718 local terms energy: -108.628996 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.654 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -361.926632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.926632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.121760 (E_RNA) where: Base-Base interactions energy: -251.531 where: short stacking energy: -100.454 Base-Backbone interact. energy: 0.046 local terms energy: -110.636543 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -343.130406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528290 (E_RNA) where: Base-Base interactions energy: -236.913 where: short stacking energy: -99.762 Base-Backbone interact. energy: -0.106 local terms energy: -110.508703 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 4.398 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -321.071459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.071459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.580059 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -96.491 Base-Backbone interact. energy: 0.006 local terms energy: -110.834356 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -24.672 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -433.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.609564 (E_RNA) where: Base-Base interactions energy: -299.642 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.023 local terms energy: -134.944835 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -417.187828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.187828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.976486 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.224 local terms energy: -127.808633 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.284165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.284165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.432854 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.797 local terms energy: -111.854444 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -25.820 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -388.671765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.993034 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -114.694 Base-Backbone interact. energy: 0.253 local terms energy: -118.606049 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -32.587 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: 169 Temperature: 1.100000 Total energy: -374.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815266 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -112.963 Base-Backbone interact. energy: 1.311 local terms energy: -119.379097 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -381.017641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221401 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.085 local terms energy: -129.401266 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -361.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618776 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.084 local terms energy: -106.833491 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -338.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259461 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.108 local terms energy: -107.670368 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -336.957203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.396181 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -95.779 Base-Backbone interact. energy: -0.171 local terms energy: -97.634281 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -19.467 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -306.228408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410252 (E_RNA) where: Base-Base interactions energy: -207.371 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.179 local terms energy: -102.860640 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -427.924430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.924430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.414688 (E_RNA) where: Base-Base interactions energy: -302.562 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.390 local terms energy: -127.242798 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -414.317746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.317746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737896 (E_RNA) where: Base-Base interactions energy: -289.689 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.242 local terms energy: -126.806748 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -394.080812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247201 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.420 local terms energy: -126.022618 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -30.723 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -385.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909818 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.338 local terms energy: -124.338489 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -31.050 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -395.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.406696 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.084 local terms energy: -126.144921 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -370.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.963143 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.030 local terms energy: -119.176871 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -28.472 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -342.244668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.244668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.276692 (E_RNA) where: Base-Base interactions energy: -230.500 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.094 local terms energy: -114.683509 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -336.864518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146663 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.169 local terms energy: -104.525461 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 1.282 (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: 170 Temperature: 1.300000 Total energy: -319.605999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.605999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402764 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -87.583 Base-Backbone interact. energy: 2.716 local terms energy: -110.895731 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -315.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904835 (E_RNA) where: Base-Base interactions energy: -220.879 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.225 local terms energy: -96.800252 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -432.972087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.972087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.060647 (E_RNA) where: Base-Base interactions energy: -298.209 where: short stacking energy: -125.012 Base-Backbone interact. energy: -1.423 local terms energy: -135.428639 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -426.380696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.380696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.449495 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.302 local terms energy: -131.384404 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.069 (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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -395.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.815913 (E_RNA) where: Base-Base interactions energy: -264.333 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.168 local terms energy: -131.314332 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -390.273378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.411585 (E_RNA) where: Base-Base interactions energy: -269.391 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.852 local terms energy: -120.168551 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -29.922 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -369.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.406565 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.476 local terms energy: -117.251660 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -366.430118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503112 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.494 local terms energy: -104.386127 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -25.488 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -359.568643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.065400 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.015 local terms energy: -108.501331 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -25.589 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -373.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445987 (E_RNA) where: Base-Base interactions energy: -251.877 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.005 local terms energy: -121.564245 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -339.614773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.614773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.980404 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.173 local terms energy: -107.315936 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -302.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074062 (E_RNA) where: Base-Base interactions energy: -208.251 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.133 local terms energy: -97.690468 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -422.597573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.597573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.161099 (E_RNA) where: Base-Base interactions energy: -289.522 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.006 local terms energy: -135.632618 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -420.968981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.968981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.377375 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.587 local terms energy: -125.027318 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -34.815 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -401.260089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.260089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.710942 (E_RNA) where: Base-Base interactions energy: -275.262 where: short stacking energy: -120.854 Base-Backbone interact. energy: 1.167 local terms energy: -127.615483 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -407.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.704470 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.250 local terms energy: -131.934949 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -30.841 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -380.981783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.748453 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -104.325 Base-Backbone interact. energy: -1.125 local terms energy: -126.468330 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -363.796899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.796899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009537 (E_RNA) where: Base-Base interactions energy: -246.233 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.963 local terms energy: -116.813304 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -24.710 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -367.852179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452378 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.063 local terms energy: -114.106865 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -354.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563345 (E_RNA) where: Base-Base interactions energy: -255.827 where: short stacking energy: -104.178 Base-Backbone interact. energy: 0.105 local terms energy: -98.840484 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -327.771927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210615 (E_RNA) where: Base-Base interactions energy: -237.593 where: short stacking energy: -94.127 Base-Backbone interact. energy: 0.962 local terms energy: -93.579502 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -319.837162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.837162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.486374 (E_RNA) where: Base-Base interactions energy: -222.267 where: short stacking energy: -82.145 Base-Backbone interact. energy: 0.912 local terms energy: -99.131685 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -429.012428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.407399 (E_RNA) where: Base-Base interactions energy: -297.332 where: short stacking energy: -129.652 Base-Backbone interact. energy: 0.729 local terms energy: -133.804308 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -402.286113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.286113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446724 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.076 local terms energy: -127.611697 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -33.068 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -398.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.647629 (E_RNA) where: Base-Base interactions energy: -285.893 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.020 local terms energy: -113.734200 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -383.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.917380 (E_RNA) where: Base-Base interactions energy: -259.162 where: short stacking energy: -112.822 Base-Backbone interact. energy: 1.201 local terms energy: -125.956579 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.836 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: 173 Temperature: 1.100000 Total energy: -376.131846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.359499 (E_RNA) where: Base-Base interactions energy: -266.809 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.673 local terms energy: -108.877058 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -380.058165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.058165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.631076 (E_RNA) where: Base-Base interactions energy: -280.467 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.368 local terms energy: -99.796495 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -353.793156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896299 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.380 local terms energy: -117.113839 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -27.497 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -357.388370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438143 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.118 local terms energy: -99.855056 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -312.383789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.476406 (E_RNA) where: Base-Base interactions energy: -211.539 where: short stacking energy: -99.812 Base-Backbone interact. energy: -0.580 local terms energy: -105.357247 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -335.248203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.248203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916030 (E_RNA) where: Base-Base interactions energy: -235.750 where: short stacking energy: -92.972 Base-Backbone interact. energy: 0.223 local terms energy: -100.388923 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -24.011 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -410.354786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.354786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.495976 (E_RNA) where: Base-Base interactions energy: -283.536 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.044 local terms energy: -126.915300 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -414.634404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.634404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.707767 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.067 local terms energy: -126.183814 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 1.073 (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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -413.468567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.468567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.661604 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.123 local terms energy: -125.298558 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 1.193 (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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -388.906210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.906210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100408 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -111.883 Base-Backbone interact. energy: -0.729 local terms energy: -122.739887 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -389.983397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.983397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.006138 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -130.584 Base-Backbone interact. energy: 1.005 local terms energy: -116.764723 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -32.051 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -358.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.608290 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.101 local terms energy: -120.443945 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -355.839879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.075408 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -98.907 Base-Backbone interact. energy: -1.637 local terms energy: -104.698570 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -353.922935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.696177 (E_RNA) where: Base-Base interactions energy: -248.138 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.960 local terms energy: -105.598876 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -336.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.546702 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.465 local terms energy: -115.659881 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -308.865115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.517032 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -88.961 Base-Backbone interact. energy: -1.172 local terms energy: -105.858699 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -419.540108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.540108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621102 (E_RNA) where: Base-Base interactions energy: -286.549 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.162 local terms energy: -132.910489 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.712 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -410.948955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.596769 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.038 local terms energy: -118.059101 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -393.981489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117412 (E_RNA) where: Base-Base interactions energy: -273.899 where: short stacking energy: -112.613 Base-Backbone interact. energy: -1.077 local terms energy: -122.141561 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 3.136 (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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -377.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626470 (E_RNA) where: Base-Base interactions energy: -254.395 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.230 local terms energy: -123.001538 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -359.220207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.220207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.385747 (E_RNA) where: Base-Base interactions energy: -241.613 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.241 local terms energy: -117.532197 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -31.781 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -364.288799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.288799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524491 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -105.169 Base-Backbone interact. energy: 2.174 local terms energy: -109.279234 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -21.711 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -353.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563025 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -95.212 Base-Backbone interact. energy: -1.244 local terms energy: -112.907343 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -334.473388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.753178 (E_RNA) where: Base-Base interactions energy: -222.525 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.118 local terms energy: -112.110282 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -19.847 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -341.017380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172855 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -103.244 Base-Backbone interact. energy: 1.522 local terms energy: -103.992774 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -323.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.520712 (E_RNA) where: Base-Base interactions energy: -225.579 where: short stacking energy: -90.273 Base-Backbone interact. energy: 4.605 local terms energy: -102.546940 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -424.529257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.529257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.179701 (E_RNA) where: Base-Base interactions energy: -297.165 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.351 local terms energy: -128.664136 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.650 (S_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: 176 Temperature: 0.950000 Total energy: -399.697478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.697478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.993126 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -115.076 Base-Backbone interact. energy: 0.185 local terms energy: -136.487527 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -33.605 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -411.797279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.797279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.358058 (E_RNA) where: Base-Base interactions energy: -285.043 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.053 local terms energy: -128.261821 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -393.441402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.441402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441402 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.043 local terms energy: -121.827574 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -37.140 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -366.030414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.030414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.205024 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.499 local terms energy: -108.756696 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -23.595 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: 176 Temperature: 1.150000 Total energy: -346.815696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.385742 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.309 local terms energy: -120.565456 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -354.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.463551 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.785 local terms energy: -109.648161 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -34.259 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -346.181101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.181101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.728777 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.487 local terms energy: -112.784517 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -347.843615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.843615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.180373 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.061 local terms energy: -116.657751 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.776 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -340.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.966946 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.245 local terms energy: -103.356023 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -23.615 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -421.598154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.598154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.031373 (E_RNA) where: Base-Base interactions energy: -292.612 where: short stacking energy: -126.969 Base-Backbone interact. energy: 0.987 local terms energy: -130.406096 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -422.104787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.104787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.399824 (E_RNA) where: Base-Base interactions energy: -286.744 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.004 local terms energy: -141.651962 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 6.295 (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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -389.347367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.347367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.634877 (E_RNA) where: Base-Base interactions energy: -270.867 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.327 local terms energy: -118.441259 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -31.478 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -385.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672548 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -106.510 Base-Backbone interact. energy: 0.204 local terms energy: -131.893229 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -28.750 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -378.816200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.023946 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.337 local terms energy: -113.773137 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -26.582 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -381.398287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.398287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621774 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -105.014 Base-Backbone interact. energy: -1.150 local terms energy: -122.539529 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -29.480 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: 177 Temperature: 1.200000 Total energy: -370.693378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.693378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.363955 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.138 local terms energy: -125.069397 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.103 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -351.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.352467 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.857 local terms energy: -114.372960 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -316.998151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.998151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.480092 (E_RNA) where: Base-Base interactions energy: -227.786 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.023 local terms energy: -89.670621 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -332.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.664247 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -90.408 Base-Backbone interact. energy: -1.296 local terms energy: -99.684770 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -23.307 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -427.245370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.245370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.931587 (E_RNA) where: Base-Base interactions energy: -298.205 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.021 local terms energy: -133.705729 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -419.307421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.307421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.884321 (E_RNA) where: Base-Base interactions energy: -300.433 where: short stacking energy: -114.223 Base-Backbone interact. energy: -1.079 local terms energy: -118.371929 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.307 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -388.744799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.744799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978324 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.116 local terms energy: -127.684141 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -388.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.496098 (E_RNA) where: Base-Base interactions energy: -266.735 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.271 local terms energy: -121.489734 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -380.433314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.433314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.664729 (E_RNA) where: Base-Base interactions energy: -265.613 where: short stacking energy: -115.010 Base-Backbone interact. energy: 0.610 local terms energy: -115.661837 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -373.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832828 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.073 local terms energy: -112.349327 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.397 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -358.432347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.432347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.650852 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -107.764 Base-Backbone interact. energy: 0.406 local terms energy: -102.639655 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -339.327214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.688792 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -92.304 Base-Backbone interact. energy: -1.661 local terms energy: -96.104287 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -22.760 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -319.708201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.560126 (E_RNA) where: Base-Base interactions energy: -214.057 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.187 local terms energy: -113.316363 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -314.988480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240522 (E_RNA) where: Base-Base interactions energy: -217.762 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.250 local terms energy: -98.228232 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -441.732732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.206709 (E_RNA) where: Base-Base interactions energy: -309.400 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.016 local terms energy: -133.790232 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -416.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422204 (E_RNA) where: Base-Base interactions energy: -303.625 where: short stacking energy: -122.994 Base-Backbone interact. energy: 0.625 local terms energy: -114.421919 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -34.589 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -400.940212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.940212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033541 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.076 local terms energy: -126.780968 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.187 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -382.597004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.049828 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.227 local terms energy: -124.932597 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -372.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948576 (E_RNA) where: Base-Base interactions energy: -254.443 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.101 local terms energy: -118.404592 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -366.057860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.057860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444304 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.283 local terms energy: -113.282201 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -354.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.633385 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.011 local terms energy: -103.372049 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -317.697142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787872 (E_RNA) where: Base-Base interactions energy: -218.026 where: short stacking energy: -90.205 Base-Backbone interact. energy: 0.297 local terms energy: -102.059170 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -23.426 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -341.470546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.470546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292278 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -96.855 Base-Backbone interact. energy: 0.098 local terms energy: -104.580316 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.611 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -334.390059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.390059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.990459 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.113 local terms energy: -96.655319 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.517 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -428.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.190098 (E_RNA) where: Base-Base interactions energy: -306.325 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.019 local terms energy: -123.846604 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 1.665 (S_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: 180 Temperature: 0.950000 Total energy: -405.511878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.511878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789382 (E_RNA) where: Base-Base interactions energy: -288.731 where: short stacking energy: -119.201 Base-Backbone interact. energy: 0.197 local terms energy: -117.255127 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -389.851478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.866912 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.112 local terms energy: -126.146889 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.981 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -379.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027290 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.698 local terms energy: -120.847325 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -31.068 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -387.479505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.479505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.705516 (E_RNA) where: Base-Base interactions energy: -266.515 where: short stacking energy: -114.221 Base-Backbone interact. energy: 0.597 local terms energy: -121.788207 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -31.836 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -366.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.337775 (E_RNA) where: Base-Base interactions energy: -252.745 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.020 local terms energy: -113.573155 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -28.006 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: 180 Temperature: 1.200000 Total energy: -358.984169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.984169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.190332 (E_RNA) where: Base-Base interactions energy: -248.692 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.016 local terms energy: -110.482326 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -27.232 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -337.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.944614 (E_RNA) where: Base-Base interactions energy: -234.387 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.281 local terms energy: -109.277117 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -333.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.218199 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.477 local terms energy: -110.871391 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -22.209 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -312.548807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.548807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723032 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -95.575 Base-Backbone interact. energy: -0.742 local terms energy: -88.390312 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -433.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.995901 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.329 local terms energy: -121.663697 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 1.551 (S_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: 181 Temperature: 0.950000 Total energy: -407.004797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.004797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105030 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.331 local terms energy: -123.764107 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -384.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.368651 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.533 local terms energy: -120.494206 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -394.099669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.281977 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.301 local terms energy: -127.125229 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -380.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.339699 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -106.338 Base-Backbone interact. energy: -1.280 local terms energy: -108.778353 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -31.005 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -375.940879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188471 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.433 local terms energy: -109.711601 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.332 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -369.772565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.106736 (E_RNA) where: Base-Base interactions energy: -246.326 where: short stacking energy: -107.008 Base-Backbone interact. energy: -1.131 local terms energy: -122.649024 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -356.591212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.591212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709531 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -98.410 Base-Backbone interact. energy: 0.707 local terms energy: -112.697063 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -336.930597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.428517 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -97.112 Base-Backbone interact. energy: -1.012 local terms energy: -100.080702 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -315.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.464493 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.721 local terms energy: -100.590463 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -424.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123010 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.684 local terms energy: -134.052945 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -33.353 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -423.318780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.318780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.491483 (E_RNA) where: Base-Base interactions energy: -293.167 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.195 local terms energy: -135.129767 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -400.468042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.468042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.829951 (E_RNA) where: Base-Base interactions energy: -275.101 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.459 local terms energy: -125.270085 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -388.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.358591 (E_RNA) where: Base-Base interactions energy: -271.801 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.171 local terms energy: -118.386704 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -373.160348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961263 (E_RNA) where: Base-Base interactions energy: -265.430 where: short stacking energy: -111.529 Base-Backbone interact. energy: 0.350 local terms energy: -108.882099 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -26.619 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -370.346890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.346890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486598 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -102.197 Base-Backbone interact. energy: 1.695 local terms energy: -117.554032 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -376.575536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849543 (E_RNA) where: Base-Base interactions energy: -267.243 where: short stacking energy: -111.073 Base-Backbone interact. energy: 2.171 local terms energy: -111.777478 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -358.398224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.398224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.534175 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.122 local terms energy: -123.174965 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -348.730531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.182879 (E_RNA) where: Base-Base interactions energy: -240.016 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.076 local terms energy: -109.090881 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -328.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.292013 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.836 local terms energy: -90.419148 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -422.423039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.423039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.732082 (E_RNA) where: Base-Base interactions energy: -283.687 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.292 local terms energy: -138.753170 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -417.777056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.777056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136618 (E_RNA) where: Base-Base interactions energy: -286.573 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.029 local terms energy: -131.534522 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.305 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -405.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.174209 (E_RNA) where: Base-Base interactions energy: -283.295 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.163 local terms energy: -126.716668 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -395.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.819850 (E_RNA) where: Base-Base interactions energy: -274.128 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.569 local terms energy: -121.122733 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -31.020 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: 183 Temperature: 1.100000 Total energy: -364.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871268 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -115.359 Base-Backbone interact. energy: 3.187 local terms energy: -118.501549 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 5.629 (S_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: 183 Temperature: 1.150000 Total energy: -374.454414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.454414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771194 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -116.823 Base-Backbone interact. energy: 1.951 local terms energy: -114.783681 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -363.190163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.190163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217907 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.149 local terms energy: -116.640666 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.743 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -345.295822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.295822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913683 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.476 local terms energy: -102.831610 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -342.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079117 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.520 local terms energy: -98.702798 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -319.567280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413667 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.531 local terms energy: -105.760548 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -413.880834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.880834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.905055 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -125.393 Base-Backbone interact. energy: 0.133 local terms energy: -125.505083 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -407.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.073077 (E_RNA) where: Base-Base interactions energy: -278.047 where: short stacking energy: -125.615 Base-Backbone interact. energy: 0.095 local terms energy: -130.121537 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -405.954700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.330136 (E_RNA) where: Base-Base interactions energy: -277.372 where: short stacking energy: -114.395 Base-Backbone interact. energy: -1.430 local terms energy: -127.528123 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -31.144 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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -405.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269733 (E_RNA) where: Base-Base interactions energy: -281.926 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.572 local terms energy: -124.771844 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.530 (S_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: 184 Temperature: 1.100000 Total energy: -382.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.762242 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.703 local terms energy: -108.667178 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -360.190323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.190323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.524336 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -94.113 Base-Backbone interact. energy: 0.076 local terms energy: -112.366251 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 5.334 (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: 184 Temperature: 1.200000 Total energy: -364.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.588539 (E_RNA) where: Base-Base interactions energy: -256.475 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.430 local terms energy: -107.684131 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -348.740556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.077244 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -98.556 Base-Backbone interact. energy: 0.708 local terms energy: -105.782112 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -315.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.377736 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.342 local terms energy: -101.215370 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -24.232 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -337.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363775 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -96.292 Base-Backbone interact. energy: -1.127 local terms energy: -103.790614 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -433.561101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.561101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725599 (E_RNA) where: Base-Base interactions energy: -293.148 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.070 local terms energy: -140.508072 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -412.016530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.016530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.271860 (E_RNA) where: Base-Base interactions energy: -282.351 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.057 local terms energy: -129.863331 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -397.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.788318 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.345 local terms energy: -126.873952 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -395.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.162858 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.561 local terms energy: -117.752202 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -378.928974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.059024 (E_RNA) where: Base-Base interactions energy: -256.524 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.659 local terms energy: -121.876304 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -354.551599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.551599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.789529 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -100.969 Base-Backbone interact. energy: -0.342 local terms energy: -110.014127 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -26.484 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -348.423746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.874148 (E_RNA) where: Base-Base interactions energy: -238.505 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.060 local terms energy: -114.309441 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -318.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.974984 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -90.443 Base-Backbone interact. energy: -2.028 local terms energy: -118.536948 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 8.082 (S_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: 185 Temperature: 1.300000 Total energy: -344.110579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.110579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236700 (E_RNA) where: Base-Base interactions energy: -239.803 where: short stacking energy: -92.843 Base-Backbone interact. energy: 2.056 local terms energy: -106.489006 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -343.475605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.475605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162179 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.494 local terms energy: -111.612989 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -414.013036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.013036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131974 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.005 local terms energy: -128.811582 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -412.558441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.558441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.646439 (E_RNA) where: Base-Base interactions energy: -288.623 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.269 local terms energy: -123.753836 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -32.107 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -404.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.876496 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.004 local terms energy: -123.772406 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -404.346519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.346519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.317369 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.783 local terms energy: -126.407838 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -390.796493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.085065 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -110.384 Base-Backbone interact. energy: 0.126 local terms energy: -128.246591 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -28.303 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -374.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.535080 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.351 local terms energy: -115.003935 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -355.228783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785413 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.015 local terms energy: -109.891525 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -336.043475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.043475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.480200 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.402 local terms energy: -96.950557 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.617 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -328.769781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.109966 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.125 local terms energy: -110.551775 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -313.777535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.777535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600329 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.332 local terms energy: -99.703952 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 1.823 (S_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: 187 Temperature: 0.900000 Total energy: -414.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866909 (E_RNA) where: Base-Base interactions energy: -283.151 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.131 local terms energy: -131.585035 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -36.221 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -411.677156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.677156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.812000 (E_RNA) where: Base-Base interactions energy: -281.440 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.002 local terms energy: -130.370382 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -401.225217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305926 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.010 local terms energy: -133.143097 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -408.219405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.431437 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.263 local terms energy: -130.543473 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -389.676639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.659677 (E_RNA) where: Base-Base interactions energy: -279.237 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.047 local terms energy: -112.376205 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -385.892733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.907181 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.413 local terms energy: -119.611109 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -363.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.656661 (E_RNA) where: Base-Base interactions energy: -250.865 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.134 local terms energy: -112.657263 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -355.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.711425 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.207 local terms energy: -106.814327 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -327.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211446 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.155 local terms energy: -114.577831 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -308.566440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.566440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.385327 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.932 local terms energy: -109.509955 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -406.701537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.701537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922844 (E_RNA) where: Base-Base interactions energy: -272.702 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.144 local terms energy: -134.076586 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -29.943 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: 188 Temperature: 0.950000 Total energy: -399.912533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.970338 (E_RNA) where: Base-Base interactions energy: -270.384 where: short stacking energy: -119.092 Base-Backbone interact. energy: 0.118 local terms energy: -129.704766 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -392.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.136551 (E_RNA) where: Base-Base interactions energy: -267.002 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.387 local terms energy: -125.747866 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -388.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.410381 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.009 local terms energy: -122.148933 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -30.255 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -373.881202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.892568 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -106.724 Base-Backbone interact. energy: 1.152 local terms energy: -119.523102 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -373.077032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597227 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -108.195 Base-Backbone interact. energy: 0.629 local terms energy: -124.394093 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -370.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.320761 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.026 local terms energy: -111.414901 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -352.478832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789135 (E_RNA) where: Base-Base interactions energy: -246.346 where: short stacking energy: -94.004 Base-Backbone interact. energy: 0.947 local terms energy: -107.389902 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -342.566756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.749775 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.071 local terms energy: -119.752815 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 2.183 (S_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: 188 Temperature: 1.350000 Total energy: -319.682993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.682993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.225659 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.122 local terms energy: -102.956935 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -419.389717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.389717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.721924 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.047 local terms energy: -138.347190 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -411.437903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.511119 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.023 local terms energy: -133.302206 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.357 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -413.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.768535 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.038 local terms energy: -137.137017 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -379.491401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.856792 (E_RNA) where: Base-Base interactions energy: -262.075 where: short stacking energy: -120.143 Base-Backbone interact. energy: 0.385 local terms energy: -118.166464 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -391.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.454256 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -111.612 Base-Backbone interact. energy: 0.054 local terms energy: -121.370915 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -369.623521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.789790 (E_RNA) where: Base-Base interactions energy: -255.511 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.022 local terms energy: -114.256050 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -30.927 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: 189 Temperature: 1.200000 Total energy: -367.107502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465659 (E_RNA) where: Base-Base interactions energy: -244.984 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.294 local terms energy: -122.187348 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -28.489 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -356.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569243 (E_RNA) where: Base-Base interactions energy: -253.184 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.212 local terms energy: -103.172672 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -328.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.318155 (E_RNA) where: Base-Base interactions energy: -229.825 where: short stacking energy: -102.650 Base-Backbone interact. energy: 1.648 local terms energy: -101.140913 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -30.160 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -324.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.123509 (E_RNA) where: Base-Base interactions energy: -235.808 where: short stacking energy: -93.288 Base-Backbone interact. energy: 1.779 local terms energy: -91.094450 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -19.836 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: 190 Temperature: 0.900000 Total energy: -416.816803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.816803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.835078 (E_RNA) where: Base-Base interactions energy: -283.575 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.123 local terms energy: -133.137899 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -404.234015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.336424 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.642 local terms energy: -130.913433 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.992 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -397.016528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.041230 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.015 local terms energy: -126.236607 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.422 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -400.140444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321785 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -124.522 Base-Backbone interact. energy: 0.020 local terms energy: -127.722267 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -377.496220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721508 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.268 local terms energy: -118.121570 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -26.879 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -374.326675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.326675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.845037 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.110 local terms energy: -118.065002 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -31.019 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -334.128015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.128015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.669344 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.378 local terms energy: -106.394566 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 1.541 (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: 190 Temperature: 1.250000 Total energy: -353.942613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127075 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.151 local terms energy: -104.964394 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.576 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -325.507557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.358388 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.258 local terms energy: -98.213048 where: bonds (distance) C4'-P energy: -9.430 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -319.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306244 (E_RNA) where: Base-Base interactions energy: -230.177 where: short stacking energy: -103.089 Base-Backbone interact. energy: 3.777 local terms energy: -93.906124 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -410.301039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.412349 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.059 local terms energy: -133.589425 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -34.114 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -406.466041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.466041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680450 (E_RNA) where: Base-Base interactions energy: -284.658 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.247 local terms energy: -121.775086 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -28.594 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -396.902612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.551596 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.310 local terms energy: -129.747594 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -35.017 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -390.949235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.053507 (E_RNA) where: Base-Base interactions energy: -275.062 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.161 local terms energy: -115.831140 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -381.251300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.639109 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -109.997 Base-Backbone interact. energy: 1.872 local terms energy: -121.069642 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -352.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.534576 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.228 local terms energy: -109.132293 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -363.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572136 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.948 local terms energy: -101.941548 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -359.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.339811 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -94.686 Base-Backbone interact. energy: 0.342 local terms energy: -111.708906 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -29.491 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -323.798961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.156273 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.655 local terms energy: -102.644426 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -345.464690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.464690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.493855 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.084 local terms energy: -102.193297 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -24.147 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -405.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169680 (E_RNA) where: Base-Base interactions energy: -281.712 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.823 local terms energy: -122.634247 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -403.594893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.594893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.730005 (E_RNA) where: Base-Base interactions energy: -266.359 where: short stacking energy: -102.856 Base-Backbone interact. energy: 0.524 local terms energy: -137.895259 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -399.036935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.036935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124460 (E_RNA) where: Base-Base interactions energy: -274.647 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.176 local terms energy: -124.301746 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -35.560 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -397.042760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.141039 (E_RNA) where: Base-Base interactions energy: -265.156 where: short stacking energy: -117.677 Base-Backbone interact. energy: -0.002 local terms energy: -131.982612 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -38.540 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: 192 Temperature: 1.100000 Total energy: -371.636186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.044862 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.131 local terms energy: -127.145149 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -369.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381062 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.597 local terms energy: -117.805978 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -367.867829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271348 (E_RNA) where: Base-Base interactions energy: -258.088 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.117 local terms energy: -110.066497 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -323.577690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.577690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.107050 (E_RNA) where: Base-Base interactions energy: -229.531 where: short stacking energy: -90.762 Base-Backbone interact. energy: 0.169 local terms energy: -95.744821 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -342.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.689404 (E_RNA) where: Base-Base interactions energy: -235.296 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.409 local terms energy: -106.984103 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.910 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -330.149916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.803237 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.090 local terms energy: -107.410285 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.983 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -411.338885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.338885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.552832 (E_RNA) where: Base-Base interactions energy: -279.333 where: short stacking energy: -122.373 Base-Backbone interact. energy: -1.244 local terms energy: -130.975762 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -406.288136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465183 (E_RNA) where: Base-Base interactions energy: -276.434 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.177 local terms energy: -129.854605 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -31.956 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -400.970494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.970494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130791 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.022 local terms energy: -131.985879 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -386.683261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.683261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.938651 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.167 local terms energy: -127.156847 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.835 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: 193 Temperature: 1.100000 Total energy: -372.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353268 (E_RNA) where: Base-Base interactions energy: -254.218 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.006 local terms energy: -118.129210 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -29.251 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -386.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.492291 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -113.393 Base-Backbone interact. energy: 0.252 local terms energy: -121.098521 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -358.996132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.996132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.427655 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -94.506 Base-Backbone interact. energy: 0.044 local terms energy: -111.293147 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -341.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.744931 (E_RNA) where: Base-Base interactions energy: -229.858 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.216 local terms energy: -111.671779 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -30.029 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -324.766159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.766159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.923623 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.661 local terms energy: -106.706031 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -324.714702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.714702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.014589 (E_RNA) where: Base-Base interactions energy: -228.717 where: short stacking energy: -88.026 Base-Backbone interact. energy: 1.177 local terms energy: -97.474679 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -418.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.333595 (E_RNA) where: Base-Base interactions energy: -286.642 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.040 local terms energy: -131.652394 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -35.207 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: 194 Temperature: 0.950000 Total energy: -403.221499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.752122 (E_RNA) where: Base-Base interactions energy: -281.308 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.373 local terms energy: -122.071418 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -35.538 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -395.731197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.731197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851255 (E_RNA) where: Base-Base interactions energy: -275.676 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.978 local terms energy: -119.196964 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.897 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -383.523853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.523853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910541 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -108.587 Base-Backbone interact. energy: 0.721 local terms energy: -117.257197 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -386.798345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991234 (E_RNA) where: Base-Base interactions energy: -265.242 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.752 local terms energy: -120.996742 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.999 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -359.067350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.067350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104524 (E_RNA) where: Base-Base interactions energy: -259.255 where: short stacking energy: -99.728 Base-Backbone interact. energy: 5.772 local terms energy: -105.621238 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -358.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436173 (E_RNA) where: Base-Base interactions energy: -240.056 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.028 local terms energy: -118.351446 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -343.544374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.544374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896158 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.371 local terms energy: -101.240836 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -328.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676028 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -88.739 Base-Backbone interact. energy: 0.233 local terms energy: -99.183778 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -330.480293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.902028 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.250 local terms energy: -101.107105 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -23.533 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -419.823520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.869663 (E_RNA) where: Base-Base interactions energy: -295.903 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.007 local terms energy: -123.959600 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -407.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.861796 (E_RNA) where: Base-Base interactions energy: -275.248 where: short stacking energy: -112.892 Base-Backbone interact. energy: 0.946 local terms energy: -133.559929 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -386.873707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104629 (E_RNA) where: Base-Base interactions energy: -263.829 where: short stacking energy: -120.650 Base-Backbone interact. energy: 0.615 local terms energy: -123.890581 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -30.776 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: 195 Temperature: 1.050000 Total energy: -374.802419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.802419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117971 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.086 local terms energy: -125.569658 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.826 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -373.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.868496 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -105.554 Base-Backbone interact. energy: 3.862 local terms energy: -115.182206 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -30.574 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -360.834485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.834485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149879 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.866 local terms energy: -112.932092 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -347.823501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.823501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947795 (E_RNA) where: Base-Base interactions energy: -242.178 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.209 local terms energy: -105.560892 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -334.168817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.168817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.718360 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.258 local terms energy: -103.970509 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -343.180084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.180084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.276120 (E_RNA) where: Base-Base interactions energy: -241.523 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.190 local terms energy: -101.563830 where: bonds (distance) C4'-P energy: -9.612 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -327.154450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.154450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583193 (E_RNA) where: Base-Base interactions energy: -220.446 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.208 local terms energy: -106.929551 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -418.855077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.855077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.121451 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.513 local terms energy: -136.209321 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -405.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.694975 (E_RNA) where: Base-Base interactions energy: -283.821 where: short stacking energy: -121.452 Base-Backbone interact. energy: 0.024 local terms energy: -121.897993 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -34.039 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -388.167675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699446 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -117.638 Base-Backbone interact. energy: 0.136 local terms energy: -117.331652 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -384.398051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754399 (E_RNA) where: Base-Base interactions energy: -268.766 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.193 local terms energy: -115.795600 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -364.865705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.865705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.223631 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -103.296 Base-Backbone interact. energy: 1.089 local terms energy: -114.355804 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -364.166219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.166219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.484230 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.209 local terms energy: -107.683896 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -26.830 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -363.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035304 (E_RNA) where: Base-Base interactions energy: -252.901 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.293 local terms energy: -110.840916 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -347.354880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.629148 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.643 local terms energy: -115.426975 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -354.021262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.021262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121275 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.093 local terms energy: -123.185325 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -339.953553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031885 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.109 local terms energy: -94.678550 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -415.912325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.912325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.105859 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.295 local terms energy: -127.423153 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -405.160415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.312472 (E_RNA) where: Base-Base interactions energy: -279.387 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.394 local terms energy: -125.531237 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -402.312389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.312389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.633245 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.001 local terms energy: -128.164302 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -373.269031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.269031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.608334 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -106.594 Base-Backbone interact. energy: -1.061 local terms energy: -123.055730 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -383.865362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100327 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -108.282 Base-Backbone interact. energy: -0.927 local terms energy: -117.209024 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -365.431205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851056 (E_RNA) where: Base-Base interactions energy: -253.949 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.078 local terms energy: -111.824407 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -355.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529951 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.601 local terms energy: -111.185113 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -26.301 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -364.863683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.863683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.189439 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.051 local terms energy: -126.037429 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -30.454 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -357.869979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.869979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263738 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -108.841 Base-Backbone interact. energy: 2.241 local terms energy: -113.849170 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -30.991 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -332.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040408 (E_RNA) where: Base-Base interactions energy: -226.780 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.485 local terms energy: -105.775841 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -428.735384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.735384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812426 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -129.392 Base-Backbone interact. energy: 0.571 local terms energy: -138.910439 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -395.044095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214181 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.109 local terms energy: -117.989148 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -392.251392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.251392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340235 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.143 local terms energy: -125.540063 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -377.555018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.555018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.865465 (E_RNA) where: Base-Base interactions energy: -271.427 where: short stacking energy: -111.730 Base-Backbone interact. energy: 0.268 local terms energy: -106.706215 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -377.807410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.807410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.907455 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -104.790 Base-Backbone interact. energy: 1.158 local terms energy: -110.017547 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -27.738 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -372.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659896 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.206 local terms energy: -114.233731 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -353.774796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.774796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921654 (E_RNA) where: Base-Base interactions energy: -235.935 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.067 local terms energy: -117.920414 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -333.803137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.803137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.171109 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.118 local terms energy: -111.996973 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -316.767170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.767170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.539090 (E_RNA) where: Base-Base interactions energy: -225.324 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.233 local terms energy: -92.981458 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 1.772 (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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -339.462730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.462730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.586858 (E_RNA) where: Base-Base interactions energy: -239.107 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.239 local terms energy: -100.240875 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -28.992 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -414.805718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.805718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.165180 (E_RNA) where: Base-Base interactions energy: -287.414 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.055 local terms energy: -127.696206 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -406.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.032401 (E_RNA) where: Base-Base interactions energy: -274.067 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.011 local terms energy: -131.954178 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -392.194063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.194063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295693 (E_RNA) where: Base-Base interactions energy: -276.858 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.124 local terms energy: -115.313674 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.237 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -382.965234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570968 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.111 local terms energy: -116.185145 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -375.763129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.763129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.917364 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.730 local terms energy: -107.119474 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -24.956 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -378.481539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.481539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810836 (E_RNA) where: Base-Base interactions energy: -251.950 where: short stacking energy: -99.667 Base-Backbone interact. energy: 0.321 local terms energy: -127.182532 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -364.114928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.114928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.170927 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.201 local terms energy: -109.305045 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -27.284 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: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -344.340820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.712238 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -91.503 Base-Backbone interact. energy: -1.297 local terms energy: -108.166437 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -22.774 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -349.376174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076314 (E_RNA) where: Base-Base interactions energy: -230.837 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.179 local terms energy: -120.060604 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -329.035198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.035198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.271119 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.069 local terms energy: -93.770251 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -415.289823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.289823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.640665 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -132.816 Base-Backbone interact. energy: -0.008 local terms energy: -135.731854 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.055 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -415.648768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778842 (E_RNA) where: Base-Base interactions energy: -282.046 where: short stacking energy: -123.163 Base-Backbone interact. energy: 0.173 local terms energy: -133.904899 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -34.323 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -397.989718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.989718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.377342 (E_RNA) where: Base-Base interactions energy: -279.276 where: short stacking energy: -108.495 Base-Backbone interact. energy: 1.476 local terms energy: -120.577579 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -29.862 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -367.189625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508893 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -109.050 Base-Backbone interact. energy: 0.406 local terms energy: -102.236677 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -23.301 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -386.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.609226 (E_RNA) where: Base-Base interactions energy: -256.398 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.791 local terms energy: -129.420206 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -374.819383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.096498 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.017 local terms energy: -112.815927 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -366.820387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.820387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971554 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.324 local terms energy: -123.073030 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -333.233256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.233256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253642 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -92.156 Base-Backbone interact. energy: 0.044 local terms energy: -113.631447 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -346.870968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.870968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.949159 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.094 local terms energy: -105.759036 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -23.513 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -327.983367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.821753 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.851 local terms energy: -106.482106 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -414.602686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.602686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.895916 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.573 local terms energy: -135.434004 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -422.772560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.772560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.918250 (E_RNA) where: Base-Base interactions energy: -296.626 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.115 local terms energy: -126.177559 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -394.233634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.233634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.489874 (E_RNA) where: Base-Base interactions energy: -267.853 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.043 local terms energy: -126.594460 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -372.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949654 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -107.781 Base-Backbone interact. energy: 0.370 local terms energy: -111.179548 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -27.661 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -372.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700649 (E_RNA) where: Base-Base interactions energy: -266.568 where: short stacking energy: -109.056 Base-Backbone interact. energy: -0.247 local terms energy: -105.885221 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -370.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.316764 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.119 local terms energy: -119.473113 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -29.223 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -356.998113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.646032 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.058 local terms energy: -118.455674 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -334.486432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954421 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.772 local terms energy: -106.584492 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -24.352 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -347.214546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.220281 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -100.862 Base-Backbone interact. energy: -1.001 local terms energy: -106.250776 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 4.006 (S_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: 201 Temperature: 1.350000 Total energy: -316.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519891 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.511 local terms energy: -101.177040 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -416.095559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.180547 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.004 local terms energy: -134.819701 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -414.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.281090 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.090 local terms energy: -123.269495 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -33.825 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -385.129305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.129305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.783226 (E_RNA) where: Base-Base interactions energy: -260.771 where: short stacking energy: -103.069 Base-Backbone interact. energy: -1.004 local terms energy: -124.008666 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -392.081609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.081609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.557188 (E_RNA) where: Base-Base interactions energy: -276.096 where: short stacking energy: -121.376 Base-Backbone interact. energy: 3.938 local terms energy: -120.398651 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -377.156187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346750 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.227 local terms energy: -105.171582 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -375.469680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521095 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.843 local terms energy: -116.897060 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -357.607747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.607747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768916 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -96.566 Base-Backbone interact. energy: 0.592 local terms energy: -113.748828 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -23.349 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -357.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119416 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.313 local terms energy: -103.239349 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -25.464 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -314.669852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.669852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.721272 (E_RNA) where: Base-Base interactions energy: -207.852 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.137 local terms energy: -107.732827 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -307.319532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.319532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.388323 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.119 local terms energy: -103.394654 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -417.378291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503367 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.064 local terms energy: -137.454141 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -385.763125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.122026 (E_RNA) where: Base-Base interactions energy: -268.265 where: short stacking energy: -115.685 Base-Backbone interact. energy: -0.439 local terms energy: -117.417444 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -395.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.680411 (E_RNA) where: Base-Base interactions energy: -277.383 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.007 local terms energy: -118.290522 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.345 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -379.840199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.840199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103272 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.985 local terms energy: -115.183241 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -379.166030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.166030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.414424 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.200 local terms energy: -112.650806 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -31.553 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -367.398469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.398469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781987 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.466 local terms energy: -115.417065 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -366.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.801686 (E_RNA) where: Base-Base interactions energy: -258.756 where: short stacking energy: -103.814 Base-Backbone interact. energy: -1.258 local terms energy: -106.788373 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -347.735759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092934 (E_RNA) where: Base-Base interactions energy: -256.887 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.211 local terms energy: -90.994582 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -340.896886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.896886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.178513 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -102.626 Base-Backbone interact. energy: -1.077 local terms energy: -98.882747 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -26.479 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -345.719696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.719696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880075 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -99.805 Base-Backbone interact. energy: 1.249 local terms energy: -107.731219 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -395.366966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.366966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.660296 (E_RNA) where: Base-Base interactions energy: -272.546 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.020 local terms energy: -123.094104 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -395.913976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.913976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.064337 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.541 local terms energy: -122.157882 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -385.715787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.715787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748604 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.235 local terms energy: -120.159325 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -28.490 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -389.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.508755 (E_RNA) where: Base-Base interactions energy: -272.276 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.066 local terms energy: -117.166666 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -367.406500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571253 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.060 local terms energy: -119.768936 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -369.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.726488 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -107.394 Base-Backbone interact. energy: 1.491 local terms energy: -120.417641 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -379.192033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.898450 (E_RNA) where: Base-Base interactions energy: -259.629 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.220 local terms energy: -120.049345 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -348.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510392 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -101.895 Base-Backbone interact. energy: 1.407 local terms energy: -102.819564 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -349.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617653 (E_RNA) where: Base-Base interactions energy: -243.525 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.120 local terms energy: -105.972611 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -26.258 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -324.422091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.422091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.602518 (E_RNA) where: Base-Base interactions energy: -228.901 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.603 local terms energy: -95.099100 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -20.792 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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -406.771745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.771745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.810324 (E_RNA) where: Base-Base interactions energy: -275.961 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.099 local terms energy: -130.751128 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -384.247661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.247661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.471249 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -105.092 Base-Backbone interact. energy: -1.682 local terms energy: -130.045267 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -403.547191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.547191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.667461 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.407 local terms energy: -133.163434 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.461 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -382.662905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.718400 (E_RNA) where: Base-Base interactions energy: -276.695 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.777 local terms energy: -105.246865 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -29.702 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -378.633360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.104700 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -100.015 Base-Backbone interact. energy: 0.015 local terms energy: -129.307320 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -361.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.073383 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.153 local terms energy: -105.677872 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -366.542918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951226 (E_RNA) where: Base-Base interactions energy: -250.020 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.063 local terms energy: -116.868251 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.104 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -345.401784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.954351 (E_RNA) where: Base-Base interactions energy: -241.171 where: short stacking energy: -97.345 Base-Backbone interact. energy: 0.593 local terms energy: -105.375734 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -27.158 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -314.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743207 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.311 local terms energy: -97.811421 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -331.813674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.813674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.674902 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.148 local terms energy: -98.690078 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -402.751036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.751036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.925125 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.191 local terms energy: -133.536904 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -30.694 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -398.776139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181700 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.427 local terms energy: -126.626980 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -36.129 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -395.072758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.349390 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.684 local terms energy: -128.093119 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -33.340 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -403.377016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.483735 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -125.207 Base-Backbone interact. energy: -0.010 local terms energy: -127.549737 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -37.938 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -368.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.137167 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.038 local terms energy: -114.591251 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -30.569 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: 206 Temperature: 1.150000 Total energy: -361.783370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.783370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007332 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -94.394 Base-Backbone interact. energy: 0.260 local terms energy: -113.480762 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -359.539491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597046 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -108.419 Base-Backbone interact. energy: 0.830 local terms energy: -105.226754 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -361.643746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.643746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077027 (E_RNA) where: Base-Base interactions energy: -244.135 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.441 local terms energy: -117.501661 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -339.810110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.234429 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.813 local terms energy: -107.052535 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -350.627564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.627564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.953615 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.194 local terms energy: -98.295358 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -30.813 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -405.812428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.812428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.134558 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -117.401 Base-Backbone interact. energy: 0.128 local terms energy: -130.169072 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -405.003019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.003019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.003019 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.265 local terms energy: -126.000335 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -33.211 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -389.107205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140500 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.153 local terms energy: -124.376276 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.447 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -381.031577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327258 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.791 local terms energy: -123.603186 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -393.291444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.291444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614602 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.120 local terms energy: -132.766856 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -378.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.653486 (E_RNA) where: Base-Base interactions energy: -254.001 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.022 local terms energy: -124.630005 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.110 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -370.514154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.514154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539104 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.422 local terms energy: -120.132750 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -29.681 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -326.527699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.511987 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.659 local terms energy: -98.438938 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -347.962121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344054 (E_RNA) where: Base-Base interactions energy: -238.055 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.146 local terms energy: -110.143220 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -316.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496754 (E_RNA) where: Base-Base interactions energy: -213.235 where: short stacking energy: -101.226 Base-Backbone interact. energy: 1.087 local terms energy: -110.349008 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -413.413315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.413315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.822173 (E_RNA) where: Base-Base interactions energy: -285.223 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.471 local terms energy: -128.128764 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -28.668 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: 208 Temperature: 0.950000 Total energy: -409.877063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.877063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.097474 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -121.289 Base-Backbone interact. energy: 0.033 local terms energy: -124.718506 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -383.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.474613 (E_RNA) where: Base-Base interactions energy: -262.176 where: short stacking energy: -121.113 Base-Backbone interact. energy: 0.793 local terms energy: -122.091385 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -386.955637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.955637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057406 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.504 local terms energy: -128.252917 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -408.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.950490 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -120.198 Base-Backbone interact. energy: 0.125 local terms energy: -142.118602 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -387.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543742 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.372 local terms energy: -126.408424 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -33.441 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -370.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540642 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -108.982 Base-Backbone interact. energy: 0.416 local terms energy: -114.652226 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -360.202912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.824794 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.518 local terms energy: -109.227764 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -27.229 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -357.130732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.130732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.486249 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -94.546 Base-Backbone interact. energy: -2.098 local terms energy: -113.074798 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -326.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502498 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -97.936 Base-Backbone interact. energy: -0.356 local terms energy: -98.069228 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -25.222 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -411.079209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.079209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.344612 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -125.240 Base-Backbone interact. energy: -0.060 local terms energy: -130.794702 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -32.662 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -406.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427268 (E_RNA) where: Base-Base interactions energy: -277.455 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.072 local terms energy: -128.900582 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -382.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.204596 (E_RNA) where: Base-Base interactions energy: -261.833 where: short stacking energy: -119.522 Base-Backbone interact. energy: 0.094 local terms energy: -121.465613 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -382.466547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.766196 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.009 local terms energy: -121.416693 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -33.692 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -380.342666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.342666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.489328 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -112.430 Base-Backbone interact. energy: -0.211 local terms energy: -121.030011 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -377.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.722192 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.299 local terms energy: -114.956710 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -363.883774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.025248 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -108.838 Base-Backbone interact. energy: 0.383 local terms energy: -111.729957 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -351.642169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.690005 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -101.973 Base-Backbone interact. energy: 2.078 local terms energy: -104.187913 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -26.335 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -355.792026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.792026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.915643 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.197 local terms energy: -101.930432 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -325.885029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989570 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -84.525 Base-Backbone interact. energy: 1.120 local terms energy: -98.833324 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.267 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: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -406.573669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.684654 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.158 local terms energy: -125.075766 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -29.283 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -399.933577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.933577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410528 (E_RNA) where: Base-Base interactions energy: -273.966 where: short stacking energy: -121.391 Base-Backbone interact. energy: 0.887 local terms energy: -127.332001 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -396.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341351 (E_RNA) where: Base-Base interactions energy: -273.433 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.007 local terms energy: -122.901692 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -30.294 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -382.584728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868076 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -113.395 Base-Backbone interact. energy: -1.087 local terms energy: -124.056692 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -371.877093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.877093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.314592 (E_RNA) where: Base-Base interactions energy: -251.847 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.093 local terms energy: -120.374152 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -381.068642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.068642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.339201 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.332 local terms energy: -107.406982 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -367.133871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.178605 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.114 local terms energy: -116.570826 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -363.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636907 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.056 local terms energy: -120.944392 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -326.407838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.407838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.925449 (E_RNA) where: Base-Base interactions energy: -221.531 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.071 local terms energy: -105.323505 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -332.669830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.181610 (E_RNA) where: Base-Base interactions energy: -226.197 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.955 local terms energy: -106.029973 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -400.033105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.033105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.137489 (E_RNA) where: Base-Base interactions energy: -269.120 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.091 local terms energy: -130.926245 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -402.860694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.982719 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.045 local terms energy: -128.037183 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.630 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: 211 Temperature: 1.000000 Total energy: -399.901998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.901998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119252 (E_RNA) where: Base-Base interactions energy: -282.385 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.364 local terms energy: -117.370196 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.428 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -389.253801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.253801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.341510 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.759 local terms energy: -125.915092 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -30.461 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -376.353712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640904 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.034 local terms energy: -122.150670 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -366.465461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996523 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.107 local terms energy: -118.129447 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -29.429 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -345.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684990 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.030 local terms energy: -118.298534 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -22.452 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -349.217238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.340547 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.425 local terms energy: -120.713630 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -337.203380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.943833 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.141 local terms energy: -98.172883 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -335.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.611013 (E_RNA) where: Base-Base interactions energy: -232.110 where: short stacking energy: -92.641 Base-Backbone interact. energy: -0.885 local terms energy: -102.616624 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -413.918932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.918932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.083398 (E_RNA) where: Base-Base interactions energy: -280.887 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.007 local terms energy: -133.188638 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -399.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050618 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.176 local terms energy: -129.723716 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.285 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -390.485588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.485588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.616339 (E_RNA) where: Base-Base interactions energy: -268.884 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.154 local terms energy: -121.578091 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -383.654937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.654937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924280 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.361 local terms energy: -124.837916 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -29.651 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -378.222415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272613 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.661 local terms energy: -118.546701 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -366.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.262944 (E_RNA) where: Base-Base interactions energy: -250.322 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.398 local terms energy: -115.543003 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -353.850870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.320444 (E_RNA) where: Base-Base interactions energy: -245.422 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.186 local terms energy: -108.712473 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -333.375299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.628699 (E_RNA) where: Base-Base interactions energy: -227.363 where: short stacking energy: -99.522 Base-Backbone interact. energy: 0.510 local terms energy: -108.775820 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -23.436 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -342.797116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.797116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.067666 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.185 local terms energy: -110.409025 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -340.409266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772863 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -98.518 Base-Backbone interact. energy: -0.357 local terms energy: -106.971979 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -415.569784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.847659 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.004 local terms energy: -137.847276 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -412.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.882808 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.093 local terms energy: -145.961567 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -35.506 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -394.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.295086 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.075 local terms energy: -128.258553 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -388.701568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.746683 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -108.717 Base-Backbone interact. energy: 0.553 local terms energy: -125.932147 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -374.918112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044093 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.282 local terms energy: -125.885597 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -364.079384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.276935 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.728 local terms energy: -103.103507 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -361.065481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.065481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.363393 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.180 local terms energy: -106.979725 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -31.202 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -339.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.070030 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -90.794 Base-Backbone interact. energy: 3.785 local terms energy: -106.025278 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -328.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.457927 (E_RNA) where: Base-Base interactions energy: -221.337 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.370 local terms energy: -109.751496 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 2.471 (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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -325.892971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707081 (E_RNA) where: Base-Base interactions energy: -215.935 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.076 local terms energy: -110.696458 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -421.014967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.014967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327757 (E_RNA) where: Base-Base interactions energy: -290.504 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.394 local terms energy: -130.429791 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.534 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -399.815219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.815219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927476 (E_RNA) where: Base-Base interactions energy: -283.064 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.127 local terms energy: -116.735991 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -396.146266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.272887 (E_RNA) where: Base-Base interactions energy: -271.490 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.355 local terms energy: -124.427383 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -30.930 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -377.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.273371 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.372 local terms energy: -117.702344 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -378.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619957 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.083 local terms energy: -116.587267 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -29.841 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -359.185098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.185098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399978 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -101.086 Base-Backbone interact. energy: -1.681 local terms energy: -113.373443 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -364.930750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186325 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -107.621 Base-Backbone interact. energy: 1.189 local terms energy: -109.114582 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -25.549 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -366.323111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.323111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.796239 (E_RNA) where: Base-Base interactions energy: -276.032 where: short stacking energy: -109.777 Base-Backbone interact. energy: 0.434 local terms energy: -91.198449 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -353.197689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.197689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220232 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -108.172 Base-Backbone interact. energy: 0.261 local terms energy: -102.377467 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -26.529 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -342.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400799 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.025 local terms energy: -109.478365 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -422.512036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.512036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.585580 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.444 local terms energy: -136.027532 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -34.522 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -410.306334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.306334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.710943 (E_RNA) where: Base-Base interactions energy: -288.273 where: short stacking energy: -133.850 Base-Backbone interact. energy: 0.212 local terms energy: -122.650393 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -387.680719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.680719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156448 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.140 local terms energy: -127.478262 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -380.062637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.062637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103123 (E_RNA) where: Base-Base interactions energy: -257.648 where: short stacking energy: -102.556 Base-Backbone interact. energy: -0.324 local terms energy: -122.131171 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.052 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -367.246893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.708301 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -102.743 Base-Backbone interact. energy: -0.416 local terms energy: -112.985682 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -364.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911813 (E_RNA) where: Base-Base interactions energy: -253.823 where: short stacking energy: -102.141 Base-Backbone interact. energy: 0.771 local terms energy: -111.860380 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -351.882960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.882960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.426258 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -106.948 Base-Backbone interact. energy: 1.896 local terms energy: -107.074898 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.220 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -337.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.764925 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.108 local terms energy: -97.573204 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -20.885 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -342.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308251 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.133 local terms energy: -103.255199 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -346.439459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.439459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.795990 (E_RNA) where: Base-Base interactions energy: -231.504 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.045 local terms energy: -115.246207 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -422.187160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.187160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.356835 (E_RNA) where: Base-Base interactions energy: -282.760 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.271 local terms energy: -139.326173 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -416.089546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.089546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.413690 (E_RNA) where: Base-Base interactions energy: -292.690 where: short stacking energy: -105.535 Base-Backbone interact. energy: 0.179 local terms energy: -123.903115 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -32.068 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -397.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438715 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.628 local terms energy: -118.088635 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -29.721 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -382.161484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.473687 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.331 local terms energy: -124.962668 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -382.017279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.119304 (E_RNA) where: Base-Base interactions energy: -259.509 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.051 local terms energy: -122.559610 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -371.337452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.337452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411636 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.378 local terms energy: -107.986689 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -339.330868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.330868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181180 (E_RNA) where: Base-Base interactions energy: -237.295 where: short stacking energy: -95.121 Base-Backbone interact. energy: 1.669 local terms energy: -104.555546 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -343.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.254194 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.239 local terms energy: -102.062655 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -21.804 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -346.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.504134 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.049 local terms energy: -104.273971 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -26.532 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -348.103567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.103567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.186182 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.348 local terms energy: -108.626302 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -26.806 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -414.824985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.009998 (E_RNA) where: Base-Base interactions energy: -285.981 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.405 local terms energy: -128.624554 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -34.793 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -410.323832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.345606 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.007 local terms energy: -130.954714 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -399.645873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.645873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743688 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.930 local terms energy: -121.890053 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -30.467 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -388.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.883554 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.883 local terms energy: -119.582823 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -388.083630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.083630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.248555 (E_RNA) where: Base-Base interactions energy: -266.746 where: short stacking energy: -108.358 Base-Backbone interact. energy: 0.958 local terms energy: -122.460148 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -31.286 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -358.711560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.711560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.424289 (E_RNA) where: Base-Base interactions energy: -243.638 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.857 local terms energy: -114.929061 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -25.134 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -347.280196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.280196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.012338 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.008 local terms energy: -107.502163 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -26.397 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: 217 Temperature: 1.250000 Total energy: -347.364548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.364548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508629 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -107.348 Base-Backbone interact. energy: -0.005 local terms energy: -98.312747 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -336.601294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.977457 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.266 local terms energy: -101.519413 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -308.148326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.148326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.040424 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -95.900 Base-Backbone interact. energy: 5.820 local terms energy: -90.468346 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -406.571475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.571475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.055075 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.296 local terms energy: -134.139851 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -415.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.936928 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -120.309 Base-Backbone interact. energy: 1.694 local terms energy: -133.634835 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -396.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.846810 (E_RNA) where: Base-Base interactions energy: -273.591 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.015 local terms energy: -123.240821 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -385.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.639373 (E_RNA) where: Base-Base interactions energy: -268.355 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.466 local terms energy: -116.818591 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -29.348 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: 218 Temperature: 1.100000 Total energy: -378.872137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034866 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.051 local terms energy: -112.024915 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -350.130410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.130410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359470 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -96.648 Base-Backbone interact. energy: -0.053 local terms energy: -116.731930 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -339.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115021 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.652 local terms energy: -109.642304 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.409 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -358.380276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.380276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770821 (E_RNA) where: Base-Base interactions energy: -244.891 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.678 local terms energy: -113.201499 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -310.755180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.549888 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.027 local terms energy: -98.136176 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -320.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404859 (E_RNA) where: Base-Base interactions energy: -226.644 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.122 local terms energy: -96.638771 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -413.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.310633 (E_RNA) where: Base-Base interactions energy: -280.971 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.337 local terms energy: -132.002713 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250203 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.125 local terms energy: -121.416061 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -401.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.472930 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -117.999 Base-Backbone interact. energy: 0.079 local terms energy: -129.227570 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -34.905 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -402.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.550541 (E_RNA) where: Base-Base interactions energy: -269.345 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.201 local terms energy: -133.005199 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -379.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426142 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.235 local terms energy: -130.677266 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -350.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.749288 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.086 local terms energy: -114.189742 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 7.694 (S_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: 219 Temperature: 1.200000 Total energy: -346.056408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.056408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.696712 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.320 local terms energy: -117.244244 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -332.680735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.822092 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.257 local terms energy: -99.093978 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -306.833673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.833673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.670742 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.108 local terms energy: -101.516903 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -325.511041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.995158 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -88.258 Base-Backbone interact. energy: -0.373 local terms energy: -88.474409 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -415.594183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.862802 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.011 local terms energy: -132.921795 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -36.278 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -402.527751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.790059 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.027 local terms energy: -131.428690 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -396.111159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.111159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.276169 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.456 local terms energy: -137.043442 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -387.493189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.657554 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.279 local terms energy: -133.720193 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -36.142 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -359.079110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.079110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.758752 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.133 local terms energy: -113.719046 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. 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: -350.213180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317393 (E_RNA) where: Base-Base interactions energy: -245.207 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.323 local terms energy: -104.787489 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -24.199 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: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -361.369910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654804 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.027 local terms energy: -108.560713 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -344.838511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.838511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.268199 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.319 local terms energy: -109.307221 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -330.432423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622885 (E_RNA) where: Base-Base interactions energy: -221.022 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.289 local terms energy: -111.311712 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 2.190 (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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -306.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.342391 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.672 local terms energy: -97.680977 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 3.090 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -417.160527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262343 (E_RNA) where: Base-Base interactions energy: -278.300 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.108 local terms energy: -138.854111 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -32.868 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -419.770201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.000316 (E_RNA) where: Base-Base interactions energy: -280.038 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.431 local terms energy: -139.531418 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -392.150514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184460 (E_RNA) where: Base-Base interactions energy: -264.853 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.020 local terms energy: -127.311173 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -390.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229606 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.940 local terms energy: -127.754643 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.257 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -362.509333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.980993 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.014 local terms energy: -127.055795 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -360.007445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.007445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.269562 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.189 local terms energy: -105.668649 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -354.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884378 (E_RNA) where: Base-Base interactions energy: -251.928 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.132 local terms energy: -102.824413 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -345.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.515020 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.765 local terms energy: -105.229526 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -21.763 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -347.530754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.530754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.097421 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -94.127 Base-Backbone interact. energy: -0.774 local terms energy: -108.252188 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -341.372432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.372432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.550173 (E_RNA) where: Base-Base interactions energy: -243.060 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.830 local terms energy: -97.661053 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -412.141195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.212446 (E_RNA) where: Base-Base interactions energy: -279.624 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.010 local terms energy: -132.578475 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -403.476657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.476657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.650247 (E_RNA) where: Base-Base interactions energy: -271.103 where: short stacking energy: -118.212 Base-Backbone interact. energy: 0.525 local terms energy: -133.072054 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -384.849227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029778 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.257 local terms energy: -115.580022 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -30.339 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -390.531150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.880985 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.087 local terms energy: -125.161360 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -372.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991824 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.099 local terms energy: -117.430733 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -354.488222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.488222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.981945 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -108.271 Base-Backbone interact. energy: 0.019 local terms energy: -115.929688 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -358.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.076137 (E_RNA) where: Base-Base interactions energy: -250.772 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.340 local terms energy: -107.963592 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -356.838849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.838849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.212587 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.111 local terms energy: -114.043241 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -34.280 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -315.203072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.203072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.879454 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.387 local terms energy: -97.188459 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -337.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308245 (E_RNA) where: Base-Base interactions energy: -248.206 where: short stacking energy: -107.568 Base-Backbone interact. energy: 2.977 local terms energy: -93.078933 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -28.195 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -405.785477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.949607 (E_RNA) where: Base-Base interactions energy: -280.540 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.261 local terms energy: -125.149265 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -407.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.996695 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -114.240 Base-Backbone interact. energy: 0.509 local terms energy: -131.324110 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -395.820913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.098861 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.063 local terms energy: -117.174359 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -27.788 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -398.447462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.447462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.498212 (E_RNA) where: Base-Base interactions energy: -274.479 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.111 local terms energy: -123.908324 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -30.377 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -359.411687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.411687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.623396 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.665 local terms energy: -106.838245 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -23.383 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -372.936375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.005813 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.501 local terms energy: -122.084130 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -29.254 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -353.304568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.678222 (E_RNA) where: Base-Base interactions energy: -236.196 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.007 local terms energy: -117.474789 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -363.142477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.142477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395619 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.164 local terms energy: -112.392924 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -320.208662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.356205 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -95.940 Base-Backbone interact. energy: 0.290 local terms energy: -103.410630 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.672 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -325.833360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.833360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471870 (E_RNA) where: Base-Base interactions energy: -225.781 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.426 local terms energy: -104.264174 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -412.792848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.792848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.313739 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.477 local terms energy: -128.051570 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -36.323 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -394.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.652746 (E_RNA) where: Base-Base interactions energy: -270.641 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.271 local terms energy: -123.740544 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -397.630578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.630578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.706496 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.823 local terms energy: -129.049341 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -377.787527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.787527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299567 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -108.413 Base-Backbone interact. energy: 0.072 local terms energy: -112.167806 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -24.804 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -381.140553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.140553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322963 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.632 local terms energy: -121.668698 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.391 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: 224 Temperature: 1.150000 Total energy: -354.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143807 (E_RNA) where: Base-Base interactions energy: -246.651 where: short stacking energy: -92.780 Base-Backbone interact. energy: -0.435 local terms energy: -112.058393 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 4.475 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -373.708395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.132980 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -111.577 Base-Backbone interact. energy: 0.080 local terms energy: -115.597677 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -363.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148772 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.030 local terms energy: -116.281438 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -31.047 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -343.038828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.038828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.509391 (E_RNA) where: Base-Base interactions energy: -241.465 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.134 local terms energy: -101.910553 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -289.733824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.733824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.269141 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -84.967 Base-Backbone interact. energy: -1.183 local terms energy: -81.986062 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -420.664512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.664512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.761028 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -127.911 Base-Backbone interact. energy: 0.226 local terms energy: -135.495208 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -403.567081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.665018 (E_RNA) where: Base-Base interactions energy: -272.166 where: short stacking energy: -123.694 Base-Backbone interact. energy: 0.135 local terms energy: -131.633960 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -32.125 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -403.120934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.120934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.286025 (E_RNA) where: Base-Base interactions energy: -278.258 where: short stacking energy: -112.104 Base-Backbone interact. energy: 0.060 local terms energy: -125.087722 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -382.522845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.023267 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.346 local terms energy: -125.257041 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -26.437 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -376.441640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.441640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.520887 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -101.562 Base-Backbone interact. energy: -1.162 local terms energy: -117.627970 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -361.634706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.219363 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -94.147 Base-Backbone interact. energy: -1.033 local terms energy: -118.476471 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -348.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.270380 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -94.999 Base-Backbone interact. energy: 0.515 local terms energy: -116.935822 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -343.366064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.366064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666421 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.148 local terms energy: -102.946996 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -335.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110625 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.538 local terms energy: -95.082800 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -304.959790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.959790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505081 (E_RNA) where: Base-Base interactions energy: -218.882 where: short stacking energy: -80.606 Base-Backbone interact. energy: 1.917 local terms energy: -91.539510 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -421.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.194583 (E_RNA) where: Base-Base interactions energy: -291.236 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.104 local terms energy: -129.854056 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -406.249818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.249818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.505393 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.356 local terms energy: -132.247915 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -399.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.442780 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.096 local terms energy: -130.373232 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.844 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -384.551114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.614801 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -108.881 Base-Backbone interact. energy: 1.996 local terms energy: -116.111683 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -28.314 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -395.368812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.368812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721083 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.620 local terms energy: -125.101944 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -392.385858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.385858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650149 (E_RNA) where: Base-Base interactions energy: -269.720 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.039 local terms energy: -122.891524 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -346.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.461746 (E_RNA) where: Base-Base interactions energy: -225.761 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.022 local terms energy: -121.678110 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -352.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116736 (E_RNA) where: Base-Base interactions energy: -237.553 where: short stacking energy: -86.269 Base-Backbone interact. energy: 1.292 local terms energy: -115.855439 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -351.331256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.331256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647513 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -95.560 Base-Backbone interact. energy: 0.598 local terms energy: -105.544012 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -19.869 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: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -315.747313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.747313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.046962 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.123 local terms energy: -103.382899 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -431.127758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.127758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.260078 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -121.300 Base-Backbone interact. energy: 0.485 local terms energy: -137.298100 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -36.595 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: 227 Temperature: 0.950000 Total energy: -411.290246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.585372 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -123.121 Base-Backbone interact. energy: 1.096 local terms energy: -129.765831 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.161 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -395.601274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.841739 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -121.222 Base-Backbone interact. energy: 0.306 local terms energy: -126.105189 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.238 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -391.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.595055 (E_RNA) where: Base-Base interactions energy: -260.614 where: short stacking energy: -107.499 Base-Backbone interact. energy: -1.677 local terms energy: -129.303952 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -362.598895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.598895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926282 (E_RNA) where: Base-Base interactions energy: -250.634 where: short stacking energy: -107.505 Base-Backbone interact. energy: 0.060 local terms energy: -112.352602 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -25.458 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -379.664206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.664206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839775 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.177 local terms energy: -118.671150 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -346.306549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.306549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.561203 (E_RNA) where: Base-Base interactions energy: -233.747 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.329 local terms energy: -112.485456 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -349.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.917344 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -95.849 Base-Backbone interact. energy: 0.110 local terms energy: -113.248852 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -24.580 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -338.430062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027319 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.095 local terms energy: -110.493027 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -313.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.048828 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.320 local terms energy: -103.600498 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 3.717 (S_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: 228 Temperature: 0.900000 Total energy: -422.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.977778 (E_RNA) where: Base-Base interactions energy: -292.498 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.006 local terms energy: -130.473799 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -416.375616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.375616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.662038 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.347 local terms energy: -130.376894 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -36.741 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -405.655384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770220 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.018 local terms energy: -126.538722 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -397.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122695 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.024 local terms energy: -130.938828 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -387.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.508253 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -116.739 Base-Backbone interact. energy: -1.039 local terms energy: -125.678803 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -39.502 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: 228 Temperature: 1.150000 Total energy: -359.831624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.876812 (E_RNA) where: Base-Base interactions energy: -249.058 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.753 local terms energy: -110.065830 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -23.066 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -351.358098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.788087 (E_RNA) where: Base-Base interactions energy: -242.568 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.679 local terms energy: -108.541394 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -348.977884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.977884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.436750 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.049 local terms energy: -104.223191 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -336.478804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.478804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.751337 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.179 local terms energy: -105.567483 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -342.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.296649 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.196 local terms energy: -100.400515 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -22.139 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: 229 Temperature: 0.900000 Total energy: -416.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226149 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.019 local terms energy: -135.702672 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -411.685065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.685065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.725428 (E_RNA) where: Base-Base interactions energy: -283.192 where: short stacking energy: -119.728 Base-Backbone interact. energy: 1.667 local terms energy: -130.199610 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -32.424 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -391.731861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.795082 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.026 local terms energy: -120.136390 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -29.078 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -393.609090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.609090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736834 (E_RNA) where: Base-Base interactions energy: -277.970 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.065 local terms energy: -115.701090 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -391.397876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.546049 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -114.189 Base-Backbone interact. energy: -1.178 local terms energy: -130.809530 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.052 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -372.226957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.226957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.403250 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.008 local terms energy: -120.843043 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -349.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.414311 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.188 local terms energy: -115.548128 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -369.895622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.895622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.240820 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.028 local terms energy: -114.048035 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -349.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751453 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.350 local terms energy: -107.652771 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -25.179 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -308.605098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036315 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -87.191 Base-Backbone interact. energy: -0.162 local terms energy: -96.893974 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -421.703178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.703178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.843375 (E_RNA) where: Base-Base interactions energy: -281.606 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.138 local terms energy: -140.099635 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -413.168363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.168363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.206186 (E_RNA) where: Base-Base interactions energy: -284.851 where: short stacking energy: -121.367 Base-Backbone interact. energy: 1.286 local terms energy: -129.641334 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -36.676 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: 230 Temperature: 1.000000 Total energy: -400.847357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.847357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.904143 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -111.350 Base-Backbone interact. energy: 0.002 local terms energy: -123.036523 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -32.325 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -399.214257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.400907 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.195 local terms energy: -125.345305 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -378.065357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.374385 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -112.844 Base-Backbone interact. energy: 1.469 local terms energy: -118.852437 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -363.082187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.082187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.701077 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.254 local terms energy: -116.717702 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.588 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -359.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.356949 (E_RNA) where: Base-Base interactions energy: -238.202 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.159 local terms energy: -120.995246 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -354.981826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.981826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793224 (E_RNA) where: Base-Base interactions energy: -243.706 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.231 local terms energy: -111.855944 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -329.044333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.044333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.430026 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.223 local terms energy: -104.442891 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -27.516 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -312.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.512374 (E_RNA) where: Base-Base interactions energy: -212.852 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.067 local terms energy: -100.593999 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 1.389 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -422.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.487118 (E_RNA) where: Base-Base interactions energy: -289.306 where: short stacking energy: -125.164 Base-Backbone interact. energy: 1.487 local terms energy: -134.667753 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -36.824 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -407.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.126613 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.131 local terms energy: -129.482198 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -389.118998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.118998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.572112 (E_RNA) where: Base-Base interactions energy: -273.247 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.147 local terms energy: -116.178918 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -394.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.760312 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.660 local terms energy: -126.539974 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -376.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129954 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.730 local terms energy: -115.937574 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -31.538 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -366.014623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.014623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114360 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -109.595 Base-Backbone interact. energy: 0.721 local terms energy: -120.530611 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -29.468 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -351.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194153 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -100.878 Base-Backbone interact. energy: 0.231 local terms energy: -115.669956 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -350.297291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.297291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419528 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -96.608 Base-Backbone interact. energy: 0.526 local terms energy: -101.942481 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -320.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.084393 (E_RNA) where: Base-Base interactions energy: -214.302 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.373 local terms energy: -106.409541 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -24.138 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -343.552667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.552667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.021829 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.023 local terms energy: -108.315612 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -415.474332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.474332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.526415 (E_RNA) where: Base-Base interactions energy: -280.617 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.170 local terms energy: -134.738924 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -406.701633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.701633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948549 (E_RNA) where: Base-Base interactions energy: -279.215 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.117 local terms energy: -127.616494 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -36.505 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: 232 Temperature: 1.000000 Total energy: -398.312429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673857 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.427 local terms energy: -129.048192 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -29.188 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -387.523305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790784 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.101 local terms energy: -125.965436 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -375.335489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.335489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403086 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.220 local terms energy: -120.962069 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -27.392 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: 232 Temperature: 1.150000 Total energy: -372.535003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.535003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.569779 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.026 local terms energy: -127.654194 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.571 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -361.705855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.116871 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -105.675 Base-Backbone interact. energy: -1.094 local terms energy: -107.905385 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -332.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.214581 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.198 local terms energy: -105.449906 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.927 (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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -348.776641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.776641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994948 (E_RNA) where: Base-Base interactions energy: -238.400 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.211 local terms energy: -110.384018 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -330.917509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.917509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.468714 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -87.701 Base-Backbone interact. energy: 1.124 local terms energy: -106.186152 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -417.049649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.049649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.093997 (E_RNA) where: Base-Base interactions energy: -293.653 where: short stacking energy: -131.827 Base-Backbone interact. energy: 0.094 local terms energy: -123.534498 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -407.984331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.984331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065014 (E_RNA) where: Base-Base interactions energy: -273.368 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.008 local terms energy: -134.689026 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -381.248811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442210 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -102.911 Base-Backbone interact. energy: -1.509 local terms energy: -127.071274 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -29.389 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -381.329073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.329073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.484910 (E_RNA) where: Base-Base interactions energy: -263.533 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.633 local terms energy: -117.318549 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -377.686768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715281 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.211 local terms energy: -122.709048 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.420 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -369.118254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.480066 (E_RNA) where: Base-Base interactions energy: -254.423 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.389 local terms energy: -114.668562 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -28.506 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: 233 Temperature: 1.200000 Total energy: -361.661456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.661456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811752 (E_RNA) where: Base-Base interactions energy: -252.329 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.362 local terms energy: -109.120663 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -349.715514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.283996 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.049 local terms energy: -113.086624 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 4.568 (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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -326.563162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297816 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.101 local terms energy: -99.966741 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -24.161 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -322.798418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.798418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140799 (E_RNA) where: Base-Base interactions energy: -227.359 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.246 local terms energy: -95.535749 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -413.406598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.406598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.649715 (E_RNA) where: Base-Base interactions energy: -277.370 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.264 local terms energy: -136.015745 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -31.662 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -409.073959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.073959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276048 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.010 local terms energy: -128.014400 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.401 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -382.595706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.595706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955875 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.957 local terms energy: -121.024620 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -385.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.406628 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -113.707 Base-Backbone interact. energy: 0.071 local terms energy: -128.005406 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -35.589 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -363.990725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086895 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -103.304 Base-Backbone interact. energy: 1.619 local terms energy: -123.767925 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -370.987216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618537 (E_RNA) where: Base-Base interactions energy: -261.780 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.418 local terms energy: -109.420272 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -27.817 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -371.321658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.321658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.586752 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -110.622 Base-Backbone interact. energy: -1.038 local terms energy: -115.668812 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -356.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.708584 (E_RNA) where: Base-Base interactions energy: -242.103 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.008 local terms energy: -114.597685 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -313.112122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.112122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.044086 (E_RNA) where: Base-Base interactions energy: -220.436 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.240 local terms energy: -93.367371 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -339.256671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598983 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -89.849 Base-Backbone interact. energy: -1.084 local terms energy: -95.265487 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -413.555165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.555165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.735400 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.092 local terms energy: -137.419354 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -407.789506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.789506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.955156 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.041 local terms energy: -125.658812 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -393.770637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.770637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891211 (E_RNA) where: Base-Base interactions energy: -276.624 where: short stacking energy: -119.059 Base-Backbone interact. energy: 0.153 local terms energy: -117.420562 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -380.332681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.595018 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.098 local terms energy: -112.903253 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -25.656 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -365.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059468 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.206 local terms energy: -111.667550 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -375.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703168 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -108.595 Base-Backbone interact. energy: -1.282 local terms energy: -117.158164 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -26.597 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -350.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.777008 (E_RNA) where: Base-Base interactions energy: -247.199 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.157 local terms energy: -103.421065 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.436 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -329.629663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261917 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.068 local terms energy: -109.638329 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -320.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.108157 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.223 local terms energy: -105.873083 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -340.202138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496675 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.372 local terms energy: -104.339889 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -20.270 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -403.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.996076 (E_RNA) where: Base-Base interactions energy: -270.277 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.026 local terms energy: -133.693012 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -407.810985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935008 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.042 local terms energy: -128.582236 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -33.264 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -386.904140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.904140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.151365 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.693 local terms energy: -126.914020 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -30.632 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -377.604257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870546 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.519 local terms energy: -118.125600 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -27.358 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -395.737661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.737661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.873703 (E_RNA) where: Base-Base interactions energy: -279.527 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.558 local terms energy: -115.788791 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -35.028 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -354.753479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923455 (E_RNA) where: Base-Base interactions energy: -245.352 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.570 local terms energy: -109.001477 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -22.754 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -365.202999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.202999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.378848 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -106.459 Base-Backbone interact. energy: -1.343 local terms energy: -110.194958 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -26.649 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: 236 Temperature: 1.250000 Total energy: -338.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.441029 (E_RNA) where: Base-Base interactions energy: -228.450 where: short stacking energy: -93.444 Base-Backbone interact. energy: 1.622 local terms energy: -115.613582 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -332.576478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.051458 (E_RNA) where: Base-Base interactions energy: -225.029 where: short stacking energy: -84.810 Base-Backbone interact. energy: 0.252 local terms energy: -108.275081 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -335.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.471714 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.290 local terms energy: -105.157810 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -23.446 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -419.265120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.265120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329181 (E_RNA) where: Base-Base interactions energy: -283.418 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.020 local terms energy: -135.891585 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -393.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907500 (E_RNA) where: Base-Base interactions energy: -276.601 where: short stacking energy: -114.826 Base-Backbone interact. energy: 0.292 local terms energy: -117.598425 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -27.028 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -389.777931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263885 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.072 local terms energy: -130.284224 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -399.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.404451 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.313 local terms energy: -124.051785 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -372.806488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.806488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845996 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -103.822 Base-Backbone interact. energy: 0.043 local terms energy: -108.516984 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -34.469 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -380.444313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.444313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.526334 (E_RNA) where: Base-Base interactions energy: -264.771 where: short stacking energy: -111.687 Base-Backbone interact. energy: -0.027 local terms energy: -115.728469 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -350.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.394489 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.686 local terms energy: -115.403716 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -350.897740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.897740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.105795 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -108.443 Base-Backbone interact. energy: -0.320 local terms energy: -102.103228 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -344.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.720541 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.267 local terms energy: -103.108970 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -316.939131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.939131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.642090 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.350 local terms energy: -103.306529 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -421.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.677951 (E_RNA) where: Base-Base interactions energy: -285.832 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.116 local terms energy: -135.729835 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -36.252 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: 238 Temperature: 0.950000 Total energy: -387.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215449 (E_RNA) where: Base-Base interactions energy: -261.970 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.198 local terms energy: -125.047660 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -26.930 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: 238 Temperature: 1.000000 Total energy: -402.136088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.136088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.443747 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.012 local terms energy: -131.903370 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -385.752695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.752695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.182830 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -112.436 Base-Backbone interact. energy: 2.011 local terms energy: -123.245574 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.681 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -374.841896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.841896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051471 (E_RNA) where: Base-Base interactions energy: -259.703 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.113 local terms energy: -115.235436 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -367.438884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.438884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892744 (E_RNA) where: Base-Base interactions energy: -270.482 where: short stacking energy: -103.488 Base-Backbone interact. energy: 2.693 local terms energy: -100.104163 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -29.966 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -346.612439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.612439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140062 (E_RNA) where: Base-Base interactions energy: -236.535 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.220 local terms energy: -110.385009 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -26.367 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -319.301369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.301369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141562 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -92.213 Base-Backbone interact. energy: -0.189 local terms energy: -105.332055 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -329.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.429872 (E_RNA) where: Base-Base interactions energy: -228.134 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.098 local terms energy: -102.198027 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.807 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -337.930525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.930525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.786755 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.173 local terms energy: -102.559006 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -26.730 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -414.853697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.904488 (E_RNA) where: Base-Base interactions energy: -290.588 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.024 local terms energy: -124.292553 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.028539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.078939 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.090 local terms energy: -116.029591 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -390.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.443527 (E_RNA) where: Base-Base interactions energy: -270.489 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.425 local terms energy: -119.529359 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -398.224450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.224450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.392577 (E_RNA) where: Base-Base interactions energy: -281.473 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.120 local terms energy: -116.799528 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -387.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188391 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.037 local terms energy: -120.555889 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -370.580925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.160533 (E_RNA) where: Base-Base interactions energy: -257.797 where: short stacking energy: -114.242 Base-Backbone interact. energy: 1.354 local terms energy: -114.717260 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -358.093674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.093674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302852 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.014 local terms energy: -117.661249 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -367.245852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.245852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.870080 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.165 local terms energy: -119.831393 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -312.371827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.371827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.863752 (E_RNA) where: Base-Base interactions energy: -203.231 where: short stacking energy: -85.990 Base-Backbone interact. energy: 0.378 local terms energy: -111.010625 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -317.701997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.701997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.268169 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.087 local terms energy: -96.799034 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -23.657 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -403.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.862882 (E_RNA) where: Base-Base interactions energy: -275.866 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.112 local terms energy: -127.885680 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -401.292279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315750 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.206 local terms energy: -133.176788 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -396.952654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.952654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.556307 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.008 local terms energy: -124.724746 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -29.673 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -384.103564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.103564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381463 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.946 local terms energy: -131.673204 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -393.714137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.046709 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.616 local terms energy: -123.157409 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.129 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -380.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847369 (E_RNA) where: Base-Base interactions energy: -254.737 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.039 local terms energy: -126.072001 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -377.303963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.303963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.743259 (E_RNA) where: Base-Base interactions energy: -264.287 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.031 local terms energy: -113.424659 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -344.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367383 (E_RNA) where: Base-Base interactions energy: -243.304 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.018 local terms energy: -103.045417 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 2.131 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -335.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.113615 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.253 local terms energy: -105.245329 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -313.539401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.850102 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.340 local terms energy: -89.901846 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -18.300 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -410.336462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.336462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.589077 (E_RNA) where: Base-Base interactions energy: -285.310 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.094 local terms energy: -125.372637 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -31.586 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -395.451859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.451859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503976 (E_RNA) where: Base-Base interactions energy: -277.142 where: short stacking energy: -112.597 Base-Backbone interact. energy: 1.465 local terms energy: -119.827538 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -29.160 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: 241 Temperature: 1.000000 Total energy: -382.164882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.164882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412523 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.073 local terms energy: -124.324784 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -383.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.083194 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -110.510 Base-Backbone interact. energy: 1.623 local terms energy: -114.418942 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.871 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -375.449239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.618029 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.955 local terms energy: -123.942586 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -376.026432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.884702 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.305 local terms energy: -113.503323 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 3.858 (S_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: 241 Temperature: 1.200000 Total energy: -351.294594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.294594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447175 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -97.527 Base-Backbone interact. energy: 1.104 local terms energy: -123.261198 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 1.153 (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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -355.359154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.982419 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -95.958 Base-Backbone interact. energy: -0.147 local terms energy: -114.095291 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -26.095 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -357.072684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.072684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.221587 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -108.941 Base-Backbone interact. energy: -1.437 local terms energy: -100.433452 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -325.894176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.894176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.343674 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -91.774 Base-Backbone interact. energy: 0.801 local terms energy: -109.217778 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -23.267 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -400.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450755 (E_RNA) where: Base-Base interactions energy: -279.968 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.520 local terms energy: -119.962875 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -28.774 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -424.847829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.847829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.974850 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -132.337 Base-Backbone interact. energy: 0.407 local terms energy: -127.593059 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -33.065 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -377.329161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.329161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759473 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.883 local terms energy: -124.695828 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -28.295 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -385.209078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832578 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.709 local terms energy: -127.964127 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -29.942 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -381.700859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.690455 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -105.247 Base-Backbone interact. energy: 0.164 local terms energy: -127.131687 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.990 (S_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: 242 Temperature: 1.150000 Total energy: -386.158381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.158381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224656 (E_RNA) where: Base-Base interactions energy: -265.317 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.027 local terms energy: -120.881389 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -31.265 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -359.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.635477 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -106.589 Base-Backbone interact. energy: 1.009 local terms energy: -118.743732 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -334.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.556753 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.312 local terms energy: -109.928282 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -332.906558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.289743 (E_RNA) where: Base-Base interactions energy: -220.881 where: short stacking energy: -91.843 Base-Backbone interact. energy: 2.484 local terms energy: -117.892458 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 3.383 (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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -315.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.706840 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.102 local terms energy: -103.266906 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -396.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.484462 (E_RNA) where: Base-Base interactions energy: -274.666 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.381 local terms energy: -121.437862 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -29.977 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -397.311180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.311180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.369645 (E_RNA) where: Base-Base interactions energy: -269.601 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.010 local terms energy: -127.757945 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -401.334105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.334105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.379843 (E_RNA) where: Base-Base interactions energy: -282.112 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.141 local terms energy: -119.126762 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -391.455296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.455296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.532543 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.219 local terms energy: -124.959545 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -368.009525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.009525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.670987 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.215 local terms energy: -123.424347 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -363.485195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695535 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.040 local terms energy: -109.105985 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -371.024508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.024508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.440351 (E_RNA) where: Base-Base interactions energy: -251.774 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.051 local terms energy: -119.615834 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -349.447188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.447188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764248 (E_RNA) where: Base-Base interactions energy: -232.299 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.433 local terms energy: -124.032505 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -318.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.805112 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.201 local terms energy: -97.261644 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 4.523 (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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -326.123448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.123448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.291055 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -92.418 Base-Backbone interact. energy: 1.088 local terms energy: -96.121154 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -21.188 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -406.100556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.100556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102353 (E_RNA) where: Base-Base interactions energy: -276.161 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.042 local terms energy: -129.899993 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -390.988857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.988857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.149580 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.322 local terms energy: -123.891315 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -29.512 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -413.252680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.252680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.580644 (E_RNA) where: Base-Base interactions energy: -276.236 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.327 local terms energy: -137.018336 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -35.789 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -370.292770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.292770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.364148 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.242 local terms energy: -115.839630 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -27.246 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -376.019109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.019109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.314806 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.289 local terms energy: -119.545972 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -360.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.509993 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.168 local terms energy: -105.360804 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -23.444 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -372.280032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.280032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615265 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.041 local terms energy: -121.821952 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -336.441477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.441477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.505882 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.541 local terms energy: -102.887696 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -329.261270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.261270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.342408 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -90.676 Base-Backbone interact. energy: 1.519 local terms energy: -108.038863 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -324.756586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.361384 (E_RNA) where: Base-Base interactions energy: -211.590 where: short stacking energy: -86.490 Base-Backbone interact. energy: 0.077 local terms energy: -113.848613 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -412.918116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022553 (E_RNA) where: Base-Base interactions energy: -282.066 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.411 local terms energy: -130.545372 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -421.883667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.883667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.057297 (E_RNA) where: Base-Base interactions energy: -285.471 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.038 local terms energy: -136.547887 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -380.549575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.706205 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.099 local terms energy: -122.977207 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.968 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -386.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724676 (E_RNA) where: Base-Base interactions energy: -277.232 where: short stacking energy: -112.046 Base-Backbone interact. energy: 0.479 local terms energy: -109.971702 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -27.765 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -385.922079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.067414 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -112.056 Base-Backbone interact. energy: 0.021 local terms energy: -130.713678 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 1.145 (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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -370.934992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.934992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.198176 (E_RNA) where: Base-Base interactions energy: -253.752 where: short stacking energy: -102.399 Base-Backbone interact. energy: 1.072 local terms energy: -118.518653 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -357.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.257229 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.007 local terms energy: -116.121360 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -330.686827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.023675 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.875 local terms energy: -99.161673 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -323.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.447688 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.172 local terms energy: -108.247094 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.451 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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -346.983979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.215878 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.335 local terms energy: -103.485495 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -395.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762867 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -121.456 Base-Backbone interact. energy: -1.167 local terms energy: -123.985050 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -407.424933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.424933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.503037 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.013 local terms energy: -129.025950 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.419 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: 246 Temperature: 1.000000 Total energy: -396.429969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530352 (E_RNA) where: Base-Base interactions energy: -267.259 where: short stacking energy: -102.857 Base-Backbone interact. energy: 0.431 local terms energy: -129.702404 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -28.501 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: 246 Temperature: 1.050000 Total energy: -376.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815164 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.133 local terms energy: -119.897758 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -378.384470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.384470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412808 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.008 local terms energy: -123.742664 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -34.051 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -368.342412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.342412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452657 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.142 local terms energy: -118.477126 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -370.515194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.599646 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -107.570 Base-Backbone interact. energy: 0.894 local terms energy: -115.223482 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -30.838 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -332.220964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.220964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.387153 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.207 local terms energy: -111.070722 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -343.580649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.025700 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -89.301 Base-Backbone interact. energy: 3.156 local terms energy: -114.976513 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -340.782395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886276 (E_RNA) where: Base-Base interactions energy: -234.940 where: short stacking energy: -90.760 Base-Backbone interact. energy: 0.042 local terms energy: -105.989210 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -27.211 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: 247 Temperature: 0.900000 Total energy: -396.110081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.110081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131558 (E_RNA) where: Base-Base interactions energy: -282.651 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.936 local terms energy: -113.544755 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -406.584921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.584921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.767585 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.758 local terms energy: -121.037868 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -403.436890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.436890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.498246 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -118.334 Base-Backbone interact. energy: 0.280 local terms energy: -127.108149 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -385.125915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.125915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299674 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -113.004 Base-Backbone interact. energy: 1.368 local terms energy: -127.159079 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -374.400243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772305 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.074 local terms energy: -116.278236 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -30.909 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -384.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.433585 (E_RNA) where: Base-Base interactions energy: -264.620 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.043 local terms energy: -119.770605 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -355.866537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.114315 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.082 local terms energy: -99.266785 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -347.892356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.892356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348609 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -98.232 Base-Backbone interact. energy: -0.521 local terms energy: -103.680908 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -319.648873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.648873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.384939 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -94.036 Base-Backbone interact. energy: 0.226 local terms energy: -91.967788 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -322.034385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.034385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.265354 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -86.583 Base-Backbone interact. energy: 0.816 local terms energy: -102.749485 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -411.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.001382 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -112.598 Base-Backbone interact. energy: -0.679 local terms energy: -126.143910 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -29.753 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -386.400971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.400971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539082 (E_RNA) where: Base-Base interactions energy: -264.126 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.146 local terms energy: -122.267481 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -405.256675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.256675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291992 (E_RNA) where: Base-Base interactions energy: -279.716 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.085 local terms energy: -125.491286 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -30.808 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: 248 Temperature: 1.050000 Total energy: -407.252921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.252921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289127 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.002 local terms energy: -137.153033 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -390.806650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.806650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997923 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.033 local terms energy: -130.938652 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -375.689019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.689019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.038502 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.708 local terms energy: -114.738776 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -360.498339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.498339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626966 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.526 local terms energy: -113.033912 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.080 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -363.515154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.515154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.727862 (E_RNA) where: Base-Base interactions energy: -252.966 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.636 local terms energy: -110.125024 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -26.564 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: 248 Temperature: 1.300000 Total energy: -324.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.390875 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -86.130 Base-Backbone interact. energy: 0.252 local terms energy: -98.558812 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -323.162735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309690 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.066 local terms energy: -92.342102 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -407.148323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.228125 (E_RNA) where: Base-Base interactions energy: -282.225 where: short stacking energy: -112.373 Base-Backbone interact. energy: 0.649 local terms energy: -125.651995 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -30.030 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -401.680156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.680156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.790375 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.066 local terms energy: -127.584876 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -396.480159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.480159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.957160 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -105.585 Base-Backbone interact. energy: 0.347 local terms energy: -121.373308 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -29.629 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -391.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514959 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -119.503 Base-Backbone interact. energy: 0.760 local terms energy: -129.302671 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -34.072 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -378.003078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.003078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470613 (E_RNA) where: Base-Base interactions energy: -268.471 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.605 local terms energy: -109.394405 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -383.019504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.019504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185497 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.086 local terms energy: -115.795560 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -32.476 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: 249 Temperature: 1.200000 Total energy: -348.241068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.241068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.559186 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.540 local terms energy: -103.089179 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -330.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.332984 (E_RNA) where: Base-Base interactions energy: -224.018 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.999 local terms energy: -106.316008 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -19.592 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -331.419149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.419149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429675 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.297 local terms energy: -109.778882 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -333.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.679327 (E_RNA) where: Base-Base interactions energy: -245.801 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.225 local terms energy: -87.653647 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -411.498969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.498969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025936 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.643 local terms energy: -134.484471 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -407.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.678137 (E_RNA) where: Base-Base interactions energy: -281.220 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.525 local terms energy: -125.933918 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -383.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560911 (E_RNA) where: Base-Base interactions energy: -253.631 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.240 local terms energy: -129.690387 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -384.348292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.348292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.447930 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.134 local terms energy: -116.220096 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -29.543 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -381.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115625 (E_RNA) where: Base-Base interactions energy: -256.500 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.171 local terms energy: -125.443798 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -31.565 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -366.866770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.866770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.060039 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -98.990 Base-Backbone interact. energy: -0.013 local terms energy: -127.608076 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -359.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977857 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.069 local terms energy: -109.183719 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -336.439529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.439529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.466891 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.092 local terms energy: -109.272744 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -325.103683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.911840 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -93.081 Base-Backbone interact. energy: -1.044 local terms energy: -108.033488 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -21.264 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -318.382044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.382044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.412290 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.038 local terms energy: -107.964462 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -412.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.866162 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -127.201 Base-Backbone interact. energy: -1.505 local terms energy: -129.026311 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -29.587 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -400.357180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.357180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.711934 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.300 local terms energy: -122.722478 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -409.466554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.466554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.732664 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -115.274 Base-Backbone interact. energy: 0.397 local terms energy: -112.594019 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -32.015 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: 251 Temperature: 1.050000 Total energy: -392.318499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504791 (E_RNA) where: Base-Base interactions energy: -265.245 where: short stacking energy: -110.440 Base-Backbone interact. energy: 0.497 local terms energy: -127.757552 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -34.715 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: 251 Temperature: 1.100000 Total energy: -381.864696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.933499 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.355 local terms energy: -114.927674 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -369.428291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.428291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.730108 (E_RNA) where: Base-Base interactions energy: -246.683 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.064 local terms energy: -122.983640 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -32.805 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -378.295463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412813 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.081 local terms energy: -124.018120 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -356.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.433230 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.113 local terms energy: -117.470748 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -25.936 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -333.107932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.107932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.234784 (E_RNA) where: Base-Base interactions energy: -222.221 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.374 local terms energy: -110.640103 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -308.660864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.625395 (E_RNA) where: Base-Base interactions energy: -217.464 where: short stacking energy: -87.728 Base-Backbone interact. energy: -1.159 local terms energy: -92.002380 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -409.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.491108 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.615 local terms energy: -134.353488 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.256 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -407.083628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.640935 (E_RNA) where: Base-Base interactions energy: -283.900 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.074 local terms energy: -123.666240 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -404.262281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.262281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.520527 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.088 local terms energy: -127.571209 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -396.540557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.540557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790043 (E_RNA) where: Base-Base interactions energy: -271.867 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.522 local terms energy: -124.401055 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -33.412 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -370.158749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.158749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.373073 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.849 local terms energy: -106.887090 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -369.518050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930804 (E_RNA) where: Base-Base interactions energy: -240.610 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.725 local terms energy: -128.595551 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.185 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -356.269980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.269980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.658142 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.522 local terms energy: -113.086203 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -355.760285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.760285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.189622 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.136 local terms energy: -106.800769 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -30.364 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -308.702144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.662566 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.373 local terms energy: -102.042445 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -327.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.272569 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.364 local terms energy: -107.925002 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -16.730 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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -415.758335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.758335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.849986 (E_RNA) where: Base-Base interactions energy: -285.941 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.098 local terms energy: -129.811614 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -31.348 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -410.552889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.552889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.087801 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.859 local terms energy: -135.818207 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -400.096485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.646688 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.407 local terms energy: -127.629093 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -29.114 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -397.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674188 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.003 local terms energy: -132.410667 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -374.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646854 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -100.991 Base-Backbone interact. energy: 0.848 local terms energy: -127.557974 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.352 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -380.338514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.338514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.774928 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -112.850 Base-Backbone interact. energy: 0.103 local terms energy: -126.326899 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -34.140 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -362.955645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404135 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.021 local terms energy: -118.039246 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -25.051 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -349.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.739560 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.024 local terms energy: -115.199050 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -26.702 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -317.784015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848102 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.369 local terms energy: -100.898953 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -339.652050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.652050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940621 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.039 local terms energy: -102.400357 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -28.334 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -416.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.281647 (E_RNA) where: Base-Base interactions energy: -284.184 where: short stacking energy: -113.332 Base-Backbone interact. energy: 1.468 local terms energy: -133.565553 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -31.291 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -408.762869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.762869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806809 (E_RNA) where: Base-Base interactions energy: -285.865 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.090 local terms energy: -122.851654 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -398.059857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.169722 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.233 local terms energy: -127.471830 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -26.654 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -392.543741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.543741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594698 (E_RNA) where: Base-Base interactions energy: -267.483 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.129 local terms energy: -124.982470 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -383.177601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651510 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.833 local terms energy: -132.864676 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -375.042635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755104 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -103.514 Base-Backbone interact. energy: -1.910 local terms energy: -120.057992 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -365.817223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.280970 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.010 local terms energy: -113.033464 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -356.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593671 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -100.460 Base-Backbone interact. energy: 0.237 local terms energy: -114.127304 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -26.664 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -354.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428205 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.169 local terms energy: -98.957176 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -339.361772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.424385 (E_RNA) where: Base-Base interactions energy: -237.086 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.069 local terms energy: -102.269021 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.907 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -417.592944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.592944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.882013 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.193 local terms energy: -126.814469 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -30.675 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -417.668186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.668186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.704772 (E_RNA) where: Base-Base interactions energy: -284.595 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.121 local terms energy: -132.989313 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -414.066463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.066463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.210819 (E_RNA) where: Base-Base interactions energy: -286.285 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.556 local terms energy: -127.369540 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -33.642 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -385.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029580 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.080 local terms energy: -122.378023 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -379.665044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.665044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.727479 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.243 local terms energy: -110.287635 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -32.041 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -367.448147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.448147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.580600 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -102.369 Base-Backbone interact. energy: 0.597 local terms energy: -112.471052 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -28.574 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: 255 Temperature: 1.200000 Total energy: -370.246460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329409 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.469 local terms energy: -111.651600 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -359.305886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.305886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840955 (E_RNA) where: Base-Base interactions energy: -244.229 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.709 local terms energy: -114.903380 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -334.628126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.791068 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.962 local terms energy: -104.855749 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -327.794769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453396 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.081 local terms energy: -93.355710 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -412.146455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.146455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.283881 (E_RNA) where: Base-Base interactions energy: -278.874 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.495 local terms energy: -132.914979 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -28.776 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -414.288833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.288833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.554404 (E_RNA) where: Base-Base interactions energy: -281.588 where: short stacking energy: -127.677 Base-Backbone interact. energy: 1.345 local terms energy: -134.311932 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -398.322144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563617 (E_RNA) where: Base-Base interactions energy: -269.773 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.019 local terms energy: -128.770854 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -390.333655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664836 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -118.201 Base-Backbone interact. energy: -0.958 local terms energy: -124.871992 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -380.821291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.261373 (E_RNA) where: Base-Base interactions energy: -250.739 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.862 local terms energy: -129.660340 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -30.074 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -370.718194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.718194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802998 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.186 local terms energy: -108.266863 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -343.287846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.287846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.396641 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.121 local terms energy: -102.883742 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -353.172876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.172876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.436720 (E_RNA) where: Base-Base interactions energy: -235.602 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.046 local terms energy: -117.788163 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -352.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.407212 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -99.505 Base-Backbone interact. energy: 1.279 local terms energy: -112.451241 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -25.643 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -321.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013403 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.120 local terms energy: -97.563987 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -22.214 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -429.109990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.109990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.281583 (E_RNA) where: Base-Base interactions energy: -301.282 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.124 local terms energy: -127.875603 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -33.825 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: 257 Temperature: 0.950000 Total energy: -409.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.811873 (E_RNA) where: Base-Base interactions energy: -272.844 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.061 local terms energy: -136.906549 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -398.652233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.836446 (E_RNA) where: Base-Base interactions energy: -272.156 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.401 local terms energy: -126.278582 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -386.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645789 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -106.991 Base-Backbone interact. energy: 0.044 local terms energy: -121.574714 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -26.622 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: 257 Temperature: 1.100000 Total energy: -390.804066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979152 (E_RNA) where: Base-Base interactions energy: -258.673 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.030 local terms energy: -132.275625 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -32.288 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -365.004626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287742 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.424 local terms energy: -111.577546 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -363.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.858829 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -110.326 Base-Backbone interact. energy: 0.361 local terms energy: -106.913523 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -361.337554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.337554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.714923 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.069 local terms energy: -120.563581 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -29.536 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -327.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.497975 (E_RNA) where: Base-Base interactions energy: -220.424 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.413 local terms energy: -110.660665 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -26.158 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -333.861182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093926 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -88.136 Base-Backbone interact. energy: 0.548 local terms energy: -107.641428 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -424.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.343665 (E_RNA) where: Base-Base interactions energy: -290.283 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.368 local terms energy: -133.692341 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -398.013042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.013042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.252998 (E_RNA) where: Base-Base interactions energy: -279.359 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.154 local terms energy: -118.740546 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -27.514 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -401.507348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.507348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.884441 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.027 local terms energy: -131.783926 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -385.525033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.525033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.576455 (E_RNA) where: Base-Base interactions energy: -275.740 where: short stacking energy: -112.884 Base-Backbone interact. energy: 0.239 local terms energy: -110.074794 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -27.390 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: 258 Temperature: 1.100000 Total energy: -361.654044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.654044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893409 (E_RNA) where: Base-Base interactions energy: -248.384 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.433 local terms energy: -113.075989 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -24.282 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -375.980806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.292864 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.006 local terms energy: -113.883852 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -31.631 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -355.591175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934513 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -94.543 Base-Backbone interact. energy: 0.741 local terms energy: -115.888187 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -24.428 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -361.803721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.236188 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.124 local terms energy: -112.143086 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -30.243 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -321.405961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.405961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.824177 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.118 local terms energy: -100.011196 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -315.834497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.834497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.187826 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.074 local terms energy: -101.814281 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -419.640094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.640094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.674599 (E_RNA) where: Base-Base interactions energy: -288.359 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.135 local terms energy: -131.180021 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -30.450 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -422.939238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.702927 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.228 local terms energy: -134.254777 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -395.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.817291 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.456 local terms energy: -120.945404 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -385.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622640 (E_RNA) where: Base-Base interactions energy: -269.814 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.722 local terms energy: -115.086807 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -380.313661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410558 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.185 local terms energy: -114.828594 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -362.552396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047331 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.034 local terms energy: -109.448831 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -353.674054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870400 (E_RNA) where: Base-Base interactions energy: -235.320 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.153 local terms energy: -118.398135 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -27.553 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -338.520867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.520867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.323979 (E_RNA) where: Base-Base interactions energy: -237.056 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.180 local terms energy: -103.088468 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -355.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400599 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.085 local terms energy: -113.152815 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -316.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.375953 (E_RNA) where: Base-Base interactions energy: -210.244 where: short stacking energy: -82.400 Base-Backbone interact. energy: -1.126 local terms energy: -109.006777 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -429.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.496141 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.622 local terms energy: -135.378194 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 2.754 (S_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: 260 Temperature: 0.950000 Total energy: -420.230879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.230879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.357305 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -113.267 Base-Backbone interact. energy: 0.370 local terms energy: -133.379337 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -33.166 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -405.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.710847 (E_RNA) where: Base-Base interactions energy: -281.638 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.113 local terms energy: -123.959454 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -370.753659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.753659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866747 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.577 local terms energy: -109.619042 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -26.981 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -384.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.418010 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.253 local terms energy: -121.085450 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -31.084 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -367.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.651526 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -98.222 Base-Backbone interact. energy: 0.082 local terms energy: -114.612031 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -24.511 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -357.125132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.628583 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.933 local terms energy: -116.408463 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -350.937719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.973254 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.773 local terms energy: -116.207392 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -25.412 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -314.926548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.926548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970584 (E_RNA) where: Base-Base interactions energy: -217.522 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.294 local terms energy: -98.155074 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -316.120294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372486 (E_RNA) where: Base-Base interactions energy: -209.427 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.426 local terms energy: -107.519496 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -410.298649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.298649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033294 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.893 local terms energy: -130.763504 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -397.350211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.350211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618665 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.263 local terms energy: -123.676421 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -29.993 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -411.402735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.666554 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.551 local terms energy: -127.844964 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -383.903061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073003 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -108.444 Base-Backbone interact. energy: -0.369 local terms energy: -117.738146 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.745 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -378.311788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446717 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.082 local terms energy: -124.696165 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.250 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -375.609667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.609667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.322515 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.450 local terms energy: -119.182987 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -34.067 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -351.417927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.813170 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.776 local terms energy: -101.697646 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.683 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -346.084671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.084671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244585 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.111 local terms energy: -100.762919 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -27.188 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -332.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.004131 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -95.311 Base-Backbone interact. energy: 1.232 local terms energy: -99.043505 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -23.597 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: 261 Temperature: 1.350000 Total energy: -335.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.719481 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.243 local terms energy: -105.787798 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 3.501 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -429.714383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969970 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.585 local terms energy: -133.140362 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -409.315490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.753557 (E_RNA) where: Base-Base interactions energy: -289.893 where: short stacking energy: -124.439 Base-Backbone interact. energy: 0.061 local terms energy: -119.921080 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -389.306169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.679455 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.276 local terms energy: -121.915650 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -394.954461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.019618 (E_RNA) where: Base-Base interactions energy: -278.034 where: short stacking energy: -106.284 Base-Backbone interact. energy: 1.025 local terms energy: -118.010856 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -375.076607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.400046 (E_RNA) where: Base-Base interactions energy: -271.680 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.162 local terms energy: -103.557519 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -376.130787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383032 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.319 local terms energy: -113.036148 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -362.216185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.698730 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -108.420 Base-Backbone interact. energy: 0.138 local terms energy: -113.196723 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -349.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.004870 (E_RNA) where: Base-Base interactions energy: -244.563 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.122 local terms energy: -105.320475 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.352 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -339.927831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.927831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262342 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.161 local terms energy: -98.154605 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -26.437 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -302.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.814309 (E_RNA) where: Base-Base interactions energy: -203.066 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.390 local terms energy: -102.357987 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 3.512 (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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -423.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.243841 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -120.663 Base-Backbone interact. energy: 0.201 local terms energy: -126.165694 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -34.274 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -401.135387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.135387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.477769 (E_RNA) where: Base-Base interactions energy: -270.844 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.301 local terms energy: -130.332319 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -32.434 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -405.399729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.399729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676511 (E_RNA) where: Base-Base interactions energy: -284.983 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.069 local terms energy: -120.623877 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -375.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095454 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.015 local terms energy: -124.450756 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -370.541924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.731272 (E_RNA) where: Base-Base interactions energy: -254.742 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.025 local terms energy: -115.963943 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -31.137 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -367.727733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.727733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.099438 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -109.612 Base-Backbone interact. energy: 0.386 local terms energy: -117.645944 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -30.134 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: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -368.191507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.191507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607090 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -105.844 Base-Backbone interact. energy: 0.289 local terms energy: -117.705604 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -345.852598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.852598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.392604 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.080 local terms energy: -117.164651 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -337.570758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.570758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.852446 (E_RNA) where: Base-Base interactions energy: -235.391 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.040 local terms energy: -102.421600 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -21.208 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -330.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.134898 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -93.760 Base-Backbone interact. energy: 0.357 local terms energy: -108.471666 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -417.436986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.436986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.116423 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.175 local terms energy: -132.355451 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 4.679 (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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -404.915165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.060054 (E_RNA) where: Base-Base interactions energy: -281.169 where: short stacking energy: -109.375 Base-Backbone interact. energy: 0.936 local terms energy: -124.826914 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -29.898 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -415.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.947547 (E_RNA) where: Base-Base interactions energy: -277.810 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.043 local terms energy: -138.095065 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -383.416190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693554 (E_RNA) where: Base-Base interactions energy: -267.690 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.191 local terms energy: -115.812933 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -379.478895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.703668 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -107.083 Base-Backbone interact. energy: -1.191 local terms energy: -119.702710 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -27.343 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: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -382.040397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.407251 (E_RNA) where: Base-Base interactions energy: -260.054 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.028 local terms energy: -122.324496 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -344.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.836121 (E_RNA) where: Base-Base interactions energy: -235.228 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.183 local terms energy: -110.424801 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -339.195706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.195706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.407943 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -104.140 Base-Backbone interact. energy: 2.814 local terms energy: -94.531777 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -336.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651403 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -95.956 Base-Backbone interact. energy: -1.203 local terms energy: -94.907448 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -24.237 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -330.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084664 (E_RNA) where: Base-Base interactions energy: -221.863 where: short stacking energy: -94.973 Base-Backbone interact. energy: 1.864 local terms energy: -111.085548 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -420.288172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.288172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.304807 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.720 local terms energy: -143.194411 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 4.017 (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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -409.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.817170 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -132.232 Base-Backbone interact. energy: 0.058 local terms energy: -128.601069 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -37.194 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -393.024955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102198 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.325 local terms energy: -130.030116 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -31.104 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -395.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.478005 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.040 local terms energy: -122.862564 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.189 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -380.425023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.529714 (E_RNA) where: Base-Base interactions energy: -269.573 where: short stacking energy: -116.566 Base-Backbone interact. energy: 0.206 local terms energy: -111.162508 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -367.264579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.310918 (E_RNA) where: Base-Base interactions energy: -249.655 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.475 local terms energy: -117.180439 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -369.388784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.388784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575024 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.493 local terms energy: -113.935133 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.248 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -363.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108694 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.886 local terms energy: -110.001364 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -342.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.958394 (E_RNA) where: Base-Base interactions energy: -243.829 where: short stacking energy: -99.693 Base-Backbone interact. energy: 3.882 local terms energy: -103.011361 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -315.929770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.929770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597739 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.513 local terms energy: -93.528846 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -19.288 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -414.697162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.697162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.967246 (E_RNA) where: Base-Base interactions energy: -288.627 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.068 local terms energy: -126.272150 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.838 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -423.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.868832 (E_RNA) where: Base-Base interactions energy: -290.366 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.570 local terms energy: -133.933536 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -397.011105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.092578 (E_RNA) where: Base-Base interactions energy: -273.781 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.389 local terms energy: -122.922347 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -386.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.829120 (E_RNA) where: Base-Base interactions energy: -272.920 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.035 local terms energy: -113.874330 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -29.126 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: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -367.748405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.748405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.010759 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.061 local terms energy: -116.738628 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -359.985659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.985659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.368596 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.719 local terms energy: -111.639667 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -16.916 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -339.115976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.113200 (E_RNA) where: Base-Base interactions energy: -227.930 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.480 local terms energy: -114.703502 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -360.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832644 (E_RNA) where: Base-Base interactions energy: -250.453 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.251 local terms energy: -110.128551 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -27.043 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -355.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898239 (E_RNA) where: Base-Base interactions energy: -251.247 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.109 local terms energy: -104.542038 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -340.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.753809 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -96.165 Base-Backbone interact. energy: 0.756 local terms energy: -107.962747 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -418.291696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.291696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.387894 (E_RNA) where: Base-Base interactions energy: -281.854 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.098 local terms energy: -136.435498 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -402.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788609 (E_RNA) where: Base-Base interactions energy: -279.404 where: short stacking energy: -121.251 Base-Backbone interact. energy: -1.211 local terms energy: -122.173505 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -28.531 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -404.551346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.551346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.563444 (E_RNA) where: Base-Base interactions energy: -278.807 where: short stacking energy: -108.462 Base-Backbone interact. energy: -1.475 local terms energy: -126.281254 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -382.628207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811390 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.188 local terms energy: -116.305308 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -23.995 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -406.632893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.632893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.798385 (E_RNA) where: Base-Base interactions energy: -284.021 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.533 local terms energy: -122.244828 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -29.118 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -370.087543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.600800 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.078 local terms energy: -126.217609 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -348.584911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.584911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995528 (E_RNA) where: Base-Base interactions energy: -233.719 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.546 local terms energy: -114.730577 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -355.411961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.411961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.727205 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -98.338 Base-Backbone interact. energy: -0.859 local terms energy: -110.134023 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -350.409709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.409709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.452030 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -108.023 Base-Backbone interact. energy: 0.372 local terms energy: -118.851858 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -29.505 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -310.062737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.062737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.226427 (E_RNA) where: Base-Base interactions energy: -224.961 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.787 local terms energy: -88.477700 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 4.164 (S_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: -412.364058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.364058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823053 (E_RNA) where: Base-Base interactions energy: -283.858 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.326 local terms energy: -128.638916 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -402.701340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.701340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.873320 (E_RNA) where: Base-Base interactions energy: -276.474 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.007 local terms energy: -126.393105 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -423.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.953383 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -118.858 Base-Backbone interact. energy: -1.816 local terms energy: -126.151048 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.438 (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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -389.564573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.564573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789707 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.108 local terms energy: -119.256598 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -383.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.112216 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.437 local terms energy: -120.475732 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -367.363714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774928 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.096 local terms energy: -111.679835 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -351.413123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.864588 (E_RNA) where: Base-Base interactions energy: -244.639 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.091 local terms energy: -107.134721 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -32.670 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -355.272961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.272961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.504955 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.052 local terms energy: -104.010441 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -318.514298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.514298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.977064 (E_RNA) where: Base-Base interactions energy: -210.407 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.227 local terms energy: -108.343216 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -26.199 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -325.917758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.275396 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -98.132 Base-Backbone interact. energy: 0.338 local terms energy: -88.717154 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -410.892774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.989801 (E_RNA) where: Base-Base interactions energy: -275.696 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.055 local terms energy: -135.238911 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -33.537 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: 269 Temperature: 0.950000 Total energy: -427.777458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091658 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.296 local terms energy: -133.493735 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -400.896838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.208585 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.082 local terms energy: -118.296560 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -379.886623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321454 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -107.184 Base-Backbone interact. energy: -1.823 local terms energy: -120.051502 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -27.925 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -373.126545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.243340 (E_RNA) where: Base-Base interactions energy: -249.648 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.027 local terms energy: -123.568500 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -356.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927328 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.837 local terms energy: -114.166789 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -32.842 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -367.636528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.636528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006642 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.124 local terms energy: -128.696469 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -31.260 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -348.560087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.560087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295743 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -97.062 Base-Backbone interact. energy: 0.814 local terms energy: -105.153961 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -324.266842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.266842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.291066 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.041 local terms energy: -99.681510 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -16.648 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -305.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.985745 (E_RNA) where: Base-Base interactions energy: -211.529 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.649 local terms energy: -94.808005 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -438.109246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.109246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.764041 (E_RNA) where: Base-Base interactions energy: -304.169 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.004 local terms energy: -136.590682 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -405.076750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.076750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.162932 (E_RNA) where: Base-Base interactions energy: -272.957 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.240 local terms energy: -131.966222 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -33.505 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -410.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.144847 (E_RNA) where: Base-Base interactions energy: -279.886 where: short stacking energy: -108.167 Base-Backbone interact. energy: 0.505 local terms energy: -130.763616 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -377.080441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.080441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505688 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.222 local terms energy: -122.120241 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -30.135 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -358.514619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.636324 (E_RNA) where: Base-Base interactions energy: -251.456 where: short stacking energy: -105.696 Base-Backbone interact. energy: 1.410 local terms energy: -108.591115 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -371.291183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.291183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.857915 (E_RNA) where: Base-Base interactions energy: -254.183 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.339 local terms energy: -117.335177 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -348.512152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.598311 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.109 local terms energy: -104.316408 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -26.282 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -326.745599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020998 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.598 local terms energy: -107.779069 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 2.275 (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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -338.953446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.593470 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.024 local terms energy: -105.393404 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -344.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.363547 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.465 local terms energy: -102.768058 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -26.135 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -429.030257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.030257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.816875 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -128.830 Base-Backbone interact. energy: -0.270 local terms energy: -134.463021 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -402.716295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.765534 (E_RNA) where: Base-Base interactions energy: -279.648 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.027 local terms energy: -123.090312 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -390.112148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.112148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573101 (E_RNA) where: Base-Base interactions energy: -262.707 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.286 local terms energy: -127.580624 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -30.542 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -366.530676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.530676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.646134 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -100.031 Base-Backbone interact. energy: 0.349 local terms energy: -120.185846 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -349.857294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.857294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.003404 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -101.822 Base-Backbone interact. energy: -1.397 local terms energy: -112.976869 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -360.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624424 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -95.406 Base-Backbone interact. energy: 1.324 local terms energy: -110.249908 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -21.466 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -341.795734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.795734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.691241 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.210 local terms energy: -112.580014 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -334.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085515 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -91.971 Base-Backbone interact. energy: 0.690 local terms energy: -108.196403 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -334.649479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.649479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777820 (E_RNA) where: Base-Base interactions energy: -233.278 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.365 local terms energy: -101.134774 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -308.547017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754031 (E_RNA) where: Base-Base interactions energy: -215.068 where: short stacking energy: -92.433 Base-Backbone interact. energy: 0.413 local terms energy: -99.099204 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -427.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.751455 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.036 local terms energy: -134.886371 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -412.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.543204 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.032 local terms energy: -129.030737 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.500 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -392.113493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.364076 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.419 local terms energy: -123.194028 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -364.369479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.369479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578980 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.316 local terms energy: -106.393875 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -377.382397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.382397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829034 (E_RNA) where: Base-Base interactions energy: -254.478 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.867 local terms energy: -122.484242 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.682 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -367.969382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.409596 (E_RNA) where: Base-Base interactions energy: -256.226 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.132 local terms energy: -114.051868 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -355.600153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.600153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.325981 (E_RNA) where: Base-Base interactions energy: -253.005 where: short stacking energy: -113.078 Base-Backbone interact. energy: 0.592 local terms energy: -103.913179 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -328.661807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.661807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.474380 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -96.123 Base-Backbone interact. energy: 0.893 local terms energy: -114.504699 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -350.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.182301 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.381 local terms energy: -115.956176 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -321.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879330 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.056 local terms energy: -91.355285 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -427.951384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.951384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.726015 (E_RNA) where: Base-Base interactions energy: -299.688 where: short stacking energy: -125.675 Base-Backbone interact. energy: 0.219 local terms energy: -133.257325 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -401.731904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.731904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.784446 (E_RNA) where: Base-Base interactions energy: -276.653 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.439 local terms energy: -124.691995 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -390.490135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.691896 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.078 local terms energy: -124.496917 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -31.647 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -389.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.561248 (E_RNA) where: Base-Base interactions energy: -261.045 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.425 local terms energy: -128.090944 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -371.596136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.004129 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -110.521 Base-Backbone interact. energy: 1.351 local terms energy: -105.579826 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -376.325089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611110 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.655 local terms energy: -113.941764 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -350.163463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.163463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564419 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.536 local terms energy: -110.329211 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -26.960 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -342.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.120211 (E_RNA) where: Base-Base interactions energy: -240.910 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.059 local terms energy: -101.150873 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -319.154765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.154765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.338104 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.689 local terms energy: -105.070090 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -301.341207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.341207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.544000 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.600 local terms energy: -91.862161 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -411.812257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.812257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938701 (E_RNA) where: Base-Base interactions energy: -275.939 where: short stacking energy: -128.921 Base-Backbone interact. energy: 1.097 local terms energy: -137.096887 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -429.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.136578 (E_RNA) where: Base-Base interactions energy: -294.878 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.300 local terms energy: -135.959045 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -390.866238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.866238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.977822 (E_RNA) where: Base-Base interactions energy: -261.295 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.089 local terms energy: -129.594168 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -397.256134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.256134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256134 (E_RNA) where: Base-Base interactions energy: -276.799 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.075 local terms energy: -120.381695 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -31.669 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -357.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.443343 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -96.150 Base-Backbone interact. energy: 0.105 local terms energy: -112.968930 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -356.550302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.686671 (E_RNA) where: Base-Base interactions energy: -240.597 where: short stacking energy: -96.215 Base-Backbone interact. energy: -1.532 local terms energy: -114.558072 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -27.422 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -354.731122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.731122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907152 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.023 local terms energy: -105.830739 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -27.931 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -349.711757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.711757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833968 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -100.356 Base-Backbone interact. energy: 0.130 local terms energy: -108.966638 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -335.496106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.496106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.436648 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.026 local terms energy: -107.437831 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -332.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.367676 (E_RNA) where: Base-Base interactions energy: -234.240 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.032 local terms energy: -106.095662 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -394.327527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.327527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.644105 (E_RNA) where: Base-Base interactions energy: -268.361 where: short stacking energy: -113.095 Base-Backbone interact. energy: 0.189 local terms energy: -126.471733 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -411.779382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.779382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.090274 (E_RNA) where: Base-Base interactions energy: -285.703 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.210 local terms energy: -126.177297 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -391.877199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028851 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.515 local terms energy: -128.134423 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -394.501097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580630 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.018 local terms energy: -130.551875 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -364.877871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111397 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -102.241 Base-Backbone interact. energy: -0.378 local terms energy: -115.729069 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -370.447801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478243 (E_RNA) where: Base-Base interactions energy: -256.790 where: short stacking energy: -105.583 Base-Backbone interact. energy: 0.899 local terms energy: -114.586674 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -372.614290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937260 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.371 local terms energy: -120.285164 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -28.255 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: 275 Temperature: 1.250000 Total energy: -349.273087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.631400 (E_RNA) where: Base-Base interactions energy: -246.239 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.122 local terms energy: -103.270303 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -320.660401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.660401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928180 (E_RNA) where: Base-Base interactions energy: -213.429 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.265 local terms energy: -108.233869 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 1.268 (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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -323.831103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.659002 (E_RNA) where: Base-Base interactions energy: -219.815 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.419 local terms energy: -104.424837 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -427.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942195 (E_RNA) where: Base-Base interactions energy: -297.695 where: short stacking energy: -119.245 Base-Backbone interact. energy: -0.950 local terms energy: -131.297206 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -394.903972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438218 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.260 local terms energy: -132.148961 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -30.987 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -403.817778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.817778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.617700 (E_RNA) where: Base-Base interactions energy: -280.726 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.008 local terms energy: -123.883387 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -390.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.059573 (E_RNA) where: Base-Base interactions energy: -285.300 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.086 local terms energy: -104.673227 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -30.192 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -377.435886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.435886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.729555 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.097 local terms energy: -113.582866 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.512 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -376.230091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.288936 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.308 local terms energy: -121.657664 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -365.281776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771274 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.707 local terms energy: -109.626076 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -24.830 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -328.349178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493461 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.349 local terms energy: -104.856158 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 3.144 (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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -308.820035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.119518 (E_RNA) where: Base-Base interactions energy: -203.461 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.308 local terms energy: -106.350418 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -318.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847853 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.093 local terms energy: -96.358731 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -426.329490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.329490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.086035 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -123.508 Base-Backbone interact. energy: 0.568 local terms energy: -128.466373 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -407.934275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.934275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.097247 (E_RNA) where: Base-Base interactions energy: -285.012 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.108 local terms energy: -122.977718 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -394.179636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.465914 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.084 local terms energy: -127.457808 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.225 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -383.997582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.997582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.377994 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.298 local terms energy: -120.214949 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -378.674914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.819259 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.325 local terms energy: -121.898224 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -33.862 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -371.390973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.050873 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.036 local terms energy: -117.478226 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -350.535945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.535945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.262472 (E_RNA) where: Base-Base interactions energy: -239.981 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.285 local terms energy: -110.997336 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -333.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543411 (E_RNA) where: Base-Base interactions energy: -225.261 where: short stacking energy: -96.079 Base-Backbone interact. energy: 0.189 local terms energy: -109.471649 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -305.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417199 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.540 local terms energy: -94.440430 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 2.164 (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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -324.665028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.665028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.006609 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.238 local terms energy: -111.859658 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -416.654353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.654353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.490108 (E_RNA) where: Base-Base interactions energy: -288.630 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.086 local terms energy: -132.773775 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -398.202439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.202439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.336494 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.235 local terms energy: -126.213318 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -391.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127935 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.275 local terms energy: -117.263141 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -382.915878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.915878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386034 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -104.518 Base-Backbone interact. energy: 0.390 local terms energy: -126.085213 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -389.139815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.415083 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.284 local terms energy: -130.848047 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -366.371386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762448 (E_RNA) where: Base-Base interactions energy: -248.212 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.024 local terms energy: -118.526437 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -355.775637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.775637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654423 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.164 local terms energy: -106.273664 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -335.630673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.630673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.923209 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.406 local terms energy: -113.291271 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -24.964 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: 278 Temperature: 1.300000 Total energy: -330.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.191261 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.051 local terms energy: -98.470100 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -19.096 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -312.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.098971 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.065 local terms energy: -85.417561 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -8.463 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -412.976955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.976955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.400216 (E_RNA) where: Base-Base interactions energy: -289.165 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.019 local terms energy: -124.215227 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -402.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706547 (E_RNA) where: Base-Base interactions energy: -275.262 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.116 local terms energy: -127.328702 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -399.332434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.332434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.756912 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.792 local terms energy: -125.544378 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -380.658411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.857964 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.488 local terms energy: -115.324192 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.839 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -398.436078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.436078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.789930 (E_RNA) where: Base-Base interactions energy: -275.937 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.014 local terms energy: -122.839217 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.429 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: 279 Temperature: 1.150000 Total energy: -357.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679171 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -110.508 Base-Backbone interact. energy: 0.034 local terms energy: -107.278831 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -23.942 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -356.102445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.102445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.324078 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.933 local terms energy: -113.492211 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -341.056925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.300267 (E_RNA) where: Base-Base interactions energy: -240.981 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.277 local terms energy: -102.042096 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -336.243543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.243543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437329 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.377 local terms energy: -100.943867 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -309.669153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.669153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792715 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -88.833 Base-Backbone interact. energy: -1.013 local terms energy: -96.672808 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -420.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.086356 (E_RNA) where: Base-Base interactions energy: -291.734 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.560 local terms energy: -128.793028 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -415.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.890702 (E_RNA) where: Base-Base interactions energy: -297.474 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.271 local terms energy: -118.145197 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -396.850778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.850778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.163844 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.083 local terms energy: -127.574615 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -399.280984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.288597 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.177 local terms energy: -130.725321 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -32.306 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -373.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.605673 (E_RNA) where: Base-Base interactions energy: -253.282 where: short stacking energy: -106.668 Base-Backbone interact. energy: 0.872 local terms energy: -121.195587 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -370.617584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.617584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.693158 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.190 local terms energy: -109.849284 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -356.823698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450513 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.015 local terms energy: -116.115638 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -349.554922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.000978 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.382 local terms energy: -108.764017 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.580 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -322.639087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.639087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.257193 (E_RNA) where: Base-Base interactions energy: -212.771 where: short stacking energy: -90.982 Base-Backbone interact. energy: -0.001 local terms energy: -112.485658 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 2.618 (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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -311.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.539194 (E_RNA) where: Base-Base interactions energy: -211.401 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.069 local terms energy: -101.069256 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.938 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -414.041473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.041473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.135886 (E_RNA) where: Base-Base interactions energy: -281.010 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.415 local terms energy: -132.710978 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -407.533247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.533247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.671409 (E_RNA) where: Base-Base interactions energy: -271.826 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.035 local terms energy: -135.810652 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -404.918052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.918052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.869986 (E_RNA) where: Base-Base interactions energy: -283.816 where: short stacking energy: -123.302 Base-Backbone interact. energy: 1.978 local terms energy: -125.031686 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -390.764202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986022 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -124.908 Base-Backbone interact. energy: -0.391 local terms energy: -119.148007 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -381.247799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.247799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350180 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.242 local terms energy: -118.684352 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -379.002136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154408 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.264 local terms energy: -118.277458 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -360.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201729 (E_RNA) where: Base-Base interactions energy: -245.137 where: short stacking energy: -108.564 Base-Backbone interact. energy: 2.076 local terms energy: -117.140913 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -360.181465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.181465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.316032 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.079 local terms energy: -114.208804 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -29.157 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -320.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.936807 (E_RNA) where: Base-Base interactions energy: -210.510 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.402 local terms energy: -111.024560 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -327.869908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059199 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.917 local terms energy: -104.507470 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -25.785 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -407.890791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.890791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110274 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.161 local terms energy: -123.462707 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.157 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -406.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.085178 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.003 local terms energy: -134.575937 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -394.144714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.594421 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.273 local terms energy: -121.220745 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -24.699 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -403.445243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.445243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.162528 (E_RNA) where: Base-Base interactions energy: -283.312 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.143 local terms energy: -122.706592 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -380.118894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126141 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.098 local terms energy: -112.863163 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -375.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.995670 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.080 local terms energy: -121.056907 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -347.168939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.168939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696395 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.134 local terms energy: -109.494681 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -346.520589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.062085 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -105.925 Base-Backbone interact. energy: 0.395 local terms energy: -99.008395 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.303 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -353.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.331356 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.828 local terms energy: -104.271246 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -313.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.802150 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -89.944 Base-Backbone interact. energy: -1.466 local terms energy: -94.311590 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -416.632658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.632658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.841893 (E_RNA) where: Base-Base interactions energy: -282.258 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.496 local terms energy: -134.088159 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -35.855 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -405.360511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.360511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.473255 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.446 local terms energy: -132.990863 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -36.592 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -396.546519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.546519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.831364 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -112.048 Base-Backbone interact. energy: -1.270 local terms energy: -123.106737 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -28.987 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -391.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.096602 (E_RNA) where: Base-Base interactions energy: -265.994 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.081 local terms energy: -126.021474 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -376.024375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.316884 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.336 local terms energy: -113.328773 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -377.548279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626271 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -111.464 Base-Backbone interact. energy: 0.420 local terms energy: -111.631025 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -27.869 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -380.567854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.567854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.671151 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.037 local terms energy: -111.860508 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -32.213 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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -343.579012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.730467 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.591 local terms energy: -110.766147 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -23.359 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -318.554394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.554394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.746881 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.378 local terms energy: -95.906510 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 1.192 (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: 283 Temperature: 1.350000 Total energy: -325.072822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716095 (E_RNA) where: Base-Base interactions energy: -226.781 where: short stacking energy: -102.815 Base-Backbone interact. energy: 0.831 local terms energy: -99.766031 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -416.289850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.512350 (E_RNA) where: Base-Base interactions energy: -281.014 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.021 local terms energy: -135.476563 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.427 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -409.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.652370 (E_RNA) where: Base-Base interactions energy: -279.350 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.013 local terms energy: -130.289054 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -31.959 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -395.099549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421090 (E_RNA) where: Base-Base interactions energy: -275.714 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.512 local terms energy: -119.194468 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -394.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171145 (E_RNA) where: Base-Base interactions energy: -282.899 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.356 local terms energy: -111.915784 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -377.676934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.940222 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.211 local terms energy: -110.406838 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -29.742 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -373.576070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.576070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097881 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -112.412 Base-Backbone interact. energy: 0.011 local terms energy: -112.310809 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -29.867 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: 284 Temperature: 1.200000 Total energy: -357.522417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.700593 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.645 local terms energy: -111.770621 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -28.872 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -350.194504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254692 (E_RNA) where: Base-Base interactions energy: -241.144 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.761 local terms energy: -108.349598 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.855 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -332.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.814293 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.319 local terms energy: -97.403261 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -312.009349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.009349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590142 (E_RNA) where: Base-Base interactions energy: -213.914 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.213 local terms energy: -99.462574 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -410.949408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.949408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.042197 (E_RNA) where: Base-Base interactions energy: -288.766 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.125 local terms energy: -122.151070 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -34.409 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: 285 Temperature: 0.950000 Total energy: -403.200431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.200431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.348439 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.115 local terms energy: -131.453881 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -379.812651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340138 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.419 local terms energy: -127.769473 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -30.106 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -386.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516991 (E_RNA) where: Base-Base interactions energy: -259.902 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.178 local terms energy: -127.436936 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -34.717 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -379.606173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.701378 (E_RNA) where: Base-Base interactions energy: -258.614 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.058 local terms energy: -121.029045 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -31.564 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -373.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744637 (E_RNA) where: Base-Base interactions energy: -250.193 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.079 local terms energy: -123.473046 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -357.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.726626 (E_RNA) where: Base-Base interactions energy: -241.561 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.279 local terms energy: -115.886686 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.900 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -343.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527904 (E_RNA) where: Base-Base interactions energy: -228.677 where: short stacking energy: -90.914 Base-Backbone interact. energy: 0.570 local terms energy: -115.421487 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -334.115889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.350356 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.950 local terms energy: -100.447870 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 4.234 (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: 285 Temperature: 1.350000 Total energy: -312.731528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.731528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198189 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -102.704 Base-Backbone interact. energy: 0.307 local terms energy: -91.894849 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 4.467 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -421.269515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.269515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.432487 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.055 local terms energy: -145.311281 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -408.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.233368 (E_RNA) where: Base-Base interactions energy: -274.816 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.505 local terms energy: -132.912815 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -389.099723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502980 (E_RNA) where: Base-Base interactions energy: -269.940 where: short stacking energy: -118.001 Base-Backbone interact. energy: 0.201 local terms energy: -119.764540 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -393.540976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.540976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.595425 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -112.168 Base-Backbone interact. energy: 0.449 local terms energy: -121.730234 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -32.525 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -392.044500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.478025 (E_RNA) where: Base-Base interactions energy: -260.888 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.591 local terms energy: -130.998908 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -360.933382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.933382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.193592 (E_RNA) where: Base-Base interactions energy: -244.072 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.721 local terms energy: -116.401157 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -363.264891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314385 (E_RNA) where: Base-Base interactions energy: -248.397 where: short stacking energy: -98.510 Base-Backbone interact. energy: 1.191 local terms energy: -116.108236 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -26.437 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -354.890938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355763 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.276 local terms energy: -108.964847 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -24.822 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -327.238272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468899 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.221 local terms energy: -106.546368 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 6.231 (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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -347.047935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.047935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343852 (E_RNA) where: Base-Base interactions energy: -233.762 where: short stacking energy: -100.507 Base-Backbone interact. energy: -0.076 local terms energy: -113.505981 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -409.851394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.851394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908033 (E_RNA) where: Base-Base interactions energy: -276.528 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.470 local terms energy: -132.909961 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -395.981246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.981246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.046607 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.513 local terms energy: -125.518532 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -402.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.986739 (E_RNA) where: Base-Base interactions energy: -273.568 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.914 local terms energy: -128.504714 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -400.144012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.144012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.307773 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.005 local terms energy: -127.386625 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -36.667 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -394.288577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727605 (E_RNA) where: Base-Base interactions energy: -274.930 where: short stacking energy: -109.894 Base-Backbone interact. energy: 0.325 local terms energy: -120.123128 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -377.569352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.679725 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.177 local terms energy: -103.923083 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -349.624679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.903861 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -96.483 Base-Backbone interact. energy: 0.226 local terms energy: -105.831716 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -329.609016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.609016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116365 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -90.507 Base-Backbone interact. energy: -0.476 local terms energy: -104.627819 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -19.532 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -337.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.951448 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.530 local terms energy: -102.957525 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -23.362 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -326.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138709 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.135 local terms energy: -100.988560 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -22.582 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -412.679359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.679359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.802062 (E_RNA) where: Base-Base interactions energy: -275.379 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.969 local terms energy: -136.454529 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -402.995495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.995495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.434970 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.144 local terms energy: -121.353498 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -396.468745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.136928 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.032 local terms energy: -123.739585 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -32.613 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -385.238135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.238135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474173 (E_RNA) where: Base-Base interactions energy: -271.801 where: short stacking energy: -114.922 Base-Backbone interact. energy: 0.020 local terms energy: -113.693389 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -387.753283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.753283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013159 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.741 local terms energy: -120.688686 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -35.332 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -375.249567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.586633 (E_RNA) where: Base-Base interactions energy: -251.100 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.551 local terms energy: -123.936037 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -331.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.800151 (E_RNA) where: Base-Base interactions energy: -221.973 where: short stacking energy: -100.925 Base-Backbone interact. energy: 1.473 local terms energy: -111.300552 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.428287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.428287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.518262 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.189 local terms energy: -108.743347 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -24.724 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -327.476769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595308 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -93.494 Base-Backbone interact. energy: -0.315 local terms energy: -115.935835 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 2.119 (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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -316.559265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357605 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -89.149 Base-Backbone interact. energy: -1.744 local terms energy: -100.207898 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -405.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.149633 (E_RNA) where: Base-Base interactions energy: -279.456 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.113 local terms energy: -126.581030 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -410.009425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.009425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.166836 (E_RNA) where: Base-Base interactions energy: -287.763 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.278 local terms energy: -122.125521 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -402.543241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.543241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.868485 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.651 local terms energy: -135.320682 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.919 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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -383.989768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.136045 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.011 local terms energy: -119.545009 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -35.155 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -383.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.575462 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.236 local terms energy: -123.696380 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -368.399385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.399385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.500199 (E_RNA) where: Base-Base interactions energy: -258.257 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.075 local terms energy: -110.168221 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -331.526634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745993 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.312 local terms energy: -118.736569 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -354.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.935570 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -101.259 Base-Backbone interact. energy: -1.164 local terms energy: -112.822809 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -310.755407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.398990 (E_RNA) where: Base-Base interactions energy: -216.893 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.280 local terms energy: -98.225809 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 4.644 (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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -316.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.266496 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -91.425 Base-Backbone interact. energy: 0.420 local terms energy: -100.367146 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 3.460 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -421.658416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.658416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.769431 (E_RNA) where: Base-Base interactions energy: -294.503 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.461 local terms energy: -126.805714 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -406.898062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.898062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.898345 (E_RNA) where: Base-Base interactions energy: -288.343 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.607 local terms energy: -117.948576 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.664 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -404.791121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.791121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795297 (E_RNA) where: Base-Base interactions energy: -274.075 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.004 local terms energy: -130.716490 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.936 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -382.518712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958822 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.066 local terms energy: -121.853183 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -375.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.913604 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -107.753 Base-Backbone interact. energy: 0.409 local terms energy: -122.628702 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -371.576587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.576587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774750 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.304 local terms energy: -114.335807 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.677 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -356.324277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.324277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501235 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -96.655 Base-Backbone interact. energy: -0.913 local terms energy: -113.752275 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -329.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.380031 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -86.890 Base-Backbone interact. energy: -1.021 local terms energy: -106.027121 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -320.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.071373 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.061 local terms energy: -107.289710 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -314.975749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.975749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201652 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -79.981 Base-Backbone interact. energy: 0.328 local terms energy: -97.433219 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -16.182 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -421.015899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.456924 (E_RNA) where: Base-Base interactions energy: -283.951 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.083 local terms energy: -137.422463 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -31.068 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -411.540677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.629465 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.054 local terms energy: -124.059995 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -395.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451151 (E_RNA) where: Base-Base interactions energy: -279.025 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.016 local terms energy: -116.410241 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -392.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609214 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.111 local terms energy: -123.072157 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -29.297 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -382.301180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.509488 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.005 local terms energy: -111.126529 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -31.105 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: 291 Temperature: 1.150000 Total energy: -369.335115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884881 (E_RNA) where: Base-Base interactions energy: -255.460 where: short stacking energy: -112.473 Base-Backbone interact. energy: -1.055 local terms energy: -113.370779 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -33.301 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -362.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.114866 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.197 local terms energy: -114.005008 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -351.182110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.182110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761685 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.290 local terms energy: -111.211808 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -345.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.054876 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -100.670 Base-Backbone interact. energy: -0.151 local terms energy: -107.666336 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -315.641313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.487683 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.129 local terms energy: -112.325683 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -407.049299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.049299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.060326 (E_RNA) where: Base-Base interactions energy: -283.434 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.130 local terms energy: -123.496952 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -396.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165660 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -107.752 Base-Backbone interact. energy: 0.233 local terms energy: -120.407212 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -30.176 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -398.613253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.613253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108346 (E_RNA) where: Base-Base interactions energy: -274.748 where: short stacking energy: -120.739 Base-Backbone interact. energy: 0.485 local terms energy: -124.845009 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -37.918 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -390.876949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465501 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.066 local terms energy: -123.327286 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -373.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995244 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -102.427 Base-Backbone interact. energy: -1.875 local terms energy: -126.790129 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -26.726 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -372.988226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.125687 (E_RNA) where: Base-Base interactions energy: -251.593 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.103 local terms energy: -121.429985 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -361.625102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730037 (E_RNA) where: Base-Base interactions energy: -242.709 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.912 local terms energy: -118.109140 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -28.174 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -361.818352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.032820 (E_RNA) where: Base-Base interactions energy: -251.464 where: short stacking energy: -101.989 Base-Backbone interact. energy: 0.154 local terms energy: -110.722818 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -319.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.307066 (E_RNA) where: Base-Base interactions energy: -218.277 where: short stacking energy: -93.797 Base-Backbone interact. energy: 0.398 local terms energy: -102.428010 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -331.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.789353 (E_RNA) where: Base-Base interactions energy: -227.659 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.303 local terms energy: -103.827119 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -28.130 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -418.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.330104 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.543 local terms energy: -133.831832 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -30.381 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -418.992786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.992786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.134074 (E_RNA) where: Base-Base interactions energy: -285.101 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.107 local terms energy: -133.925766 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -34.123 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -401.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.346081 (E_RNA) where: Base-Base interactions energy: -273.618 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.017 local terms energy: -127.710393 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -388.101735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.160478 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -112.117 Base-Backbone interact. energy: 0.500 local terms energy: -121.139507 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -371.093292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.093292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276604 (E_RNA) where: Base-Base interactions energy: -258.049 where: short stacking energy: -106.352 Base-Backbone interact. energy: 0.083 local terms energy: -113.310861 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -30.085 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: 293 Temperature: 1.150000 Total energy: -371.778119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.778119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.997305 (E_RNA) where: Base-Base interactions energy: -250.932 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.026 local terms energy: -121.039236 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -365.037459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.037459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456033 (E_RNA) where: Base-Base interactions energy: -248.653 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.129 local terms energy: -116.673864 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -351.818702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.818702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947119 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.132 local terms energy: -112.411647 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -24.770 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -318.319256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.319256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149531 (E_RNA) where: Base-Base interactions energy: -219.499 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.442 local terms energy: -101.209292 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -337.459300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.459300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108045 (E_RNA) where: Base-Base interactions energy: -229.379 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.104 local terms energy: -108.624882 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -410.347956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.347956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.668038 (E_RNA) where: Base-Base interactions energy: -283.123 where: short stacking energy: -112.714 Base-Backbone interact. energy: 0.515 local terms energy: -128.060668 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -27.208 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -410.457284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.457284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486758 (E_RNA) where: Base-Base interactions energy: -282.643 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.460 local terms energy: -127.383182 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -32.718 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -394.598287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.598287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.640432 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -114.050 Base-Backbone interact. energy: 0.690 local terms energy: -127.929565 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -34.550 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -388.089856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.394256 (E_RNA) where: Base-Base interactions energy: -263.336 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.014 local terms energy: -125.044340 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -34.359 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -373.154161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365587 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.625 local terms energy: -115.810582 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -23.300 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: 294 Temperature: 1.150000 Total energy: -367.186924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.186924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463016 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -109.214 Base-Backbone interact. energy: -0.142 local terms energy: -112.694922 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -29.821 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -356.608129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.783143 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -93.972 Base-Backbone interact. energy: 0.748 local terms energy: -109.352532 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -22.353 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -352.000654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.000654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.260114 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.033 local terms energy: -101.491889 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -341.498514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.498514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720805 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.023 local terms energy: -106.518945 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -350.779043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.779043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721312 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.133 local terms energy: -117.477294 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -417.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.350507 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.426 local terms energy: -134.317357 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -32.787 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -412.953448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.953448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.031500 (E_RNA) where: Base-Base interactions energy: -291.489 where: short stacking energy: -117.198 Base-Backbone interact. energy: 0.828 local terms energy: -122.370098 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -385.793941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.793941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030053 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.257 local terms energy: -126.068482 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -391.169641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.398220 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.019 local terms energy: -126.216010 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -369.457244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794351 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.669 local terms energy: -122.724123 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -368.368906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.368906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.506520 (E_RNA) where: Base-Base interactions energy: -252.442 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.090 local terms energy: -115.973897 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -361.502697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.502697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.269264 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.135 local terms energy: -110.677466 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -354.194394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.194394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.456690 (E_RNA) where: Base-Base interactions energy: -242.842 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.140 local terms energy: -111.474564 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -25.861 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -321.002717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.002717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428871 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.058 local terms energy: -106.421107 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -352.670447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.670447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.917273 (E_RNA) where: Base-Base interactions energy: -244.858 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.177 local terms energy: -107.882222 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -405.377071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.377071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.821655 (E_RNA) where: Base-Base interactions energy: -275.880 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.512 local terms energy: -129.429719 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -403.936666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.936666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.053209 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.151 local terms energy: -138.088219 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -30.956 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: 296 Temperature: 1.000000 Total energy: -404.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.858981 (E_RNA) where: Base-Base interactions energy: -276.063 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.429 local terms energy: -128.367497 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -393.270396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402712 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.054 local terms energy: -124.864626 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.131 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -365.535605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644569 (E_RNA) where: Base-Base interactions energy: -249.555 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.245 local terms energy: -115.845123 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.726 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: 296 Temperature: 1.150000 Total energy: -370.138051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.138051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.219994 (E_RNA) where: Base-Base interactions energy: -251.351 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.197 local terms energy: -118.671213 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -353.698225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.833088 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.724 local terms energy: -111.989914 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -26.533 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -354.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532014 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.233 local terms energy: -113.974366 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -30.660 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -347.631073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.631073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.821297 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -102.048 Base-Backbone interact. energy: 1.686 local terms energy: -103.688917 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -24.466 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: 296 Temperature: 1.350000 Total energy: -329.227230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528877 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.388 local terms energy: -98.577273 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -23.090 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -408.186405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.186405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.302279 (E_RNA) where: Base-Base interactions energy: -278.976 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.039 local terms energy: -129.286922 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -35.439 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -409.631023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.789367 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.660 local terms energy: -132.801286 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -402.019148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.019148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.221144 (E_RNA) where: Base-Base interactions energy: -279.804 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.338 local terms energy: -122.078867 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -30.309 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -381.704779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.871982 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.128 local terms energy: -128.409210 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -26.626 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -358.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279947 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.949 local terms energy: -115.854060 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -375.192952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.192952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.340813 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -108.122 Base-Backbone interact. energy: 0.048 local terms energy: -124.546098 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -368.930736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983575 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.364 local terms energy: -121.363965 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -336.904298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.904298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.036153 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.069 local terms energy: -109.744944 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -332.653816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.653816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.183009 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -83.990 Base-Backbone interact. energy: 0.324 local terms energy: -106.106519 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -318.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.197306 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.271 local terms energy: -106.736303 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -402.039740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.039740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.437786 (E_RNA) where: Base-Base interactions energy: -278.174 where: short stacking energy: -114.801 Base-Backbone interact. energy: -0.477 local terms energy: -123.786667 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -30.233 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -393.531438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.531438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.646161 (E_RNA) where: Base-Base interactions energy: -273.897 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.184 local terms energy: -119.564836 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -394.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.047488 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.210 local terms energy: -124.945635 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -26.070 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: 298 Temperature: 1.050000 Total energy: -388.910756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400999 (E_RNA) where: Base-Base interactions energy: -265.838 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.166 local terms energy: -123.397156 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -381.858055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070028 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -108.469 Base-Backbone interact. energy: 0.719 local terms energy: -123.380028 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -355.104732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.104732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532510 (E_RNA) where: Base-Base interactions energy: -246.545 where: short stacking energy: -102.836 Base-Backbone interact. energy: 1.434 local terms energy: -110.421691 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -23.414 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -371.102239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.102239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536739 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -105.812 Base-Backbone interact. energy: 0.275 local terms energy: -118.898079 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -363.281301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.582418 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -100.656 Base-Backbone interact. energy: 0.407 local terms energy: -112.143296 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -319.783633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.783633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.868559 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.593 local terms energy: -98.996069 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -331.448102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.448102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.033973 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -96.313 Base-Backbone interact. energy: -1.009 local terms energy: -96.184659 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -410.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.579268 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -117.131 Base-Backbone interact. energy: 0.157 local terms energy: -128.442240 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -409.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.130320 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.014 local terms energy: -135.593701 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -397.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040357 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.501 local terms energy: -127.874943 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -29.845 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: 299 Temperature: 1.050000 Total energy: -387.580742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784464 (E_RNA) where: Base-Base interactions energy: -267.730 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.374 local terms energy: -119.680255 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -33.314 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -375.012429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.313722 (E_RNA) where: Base-Base interactions energy: -262.837 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.368 local terms energy: -112.108830 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -27.974 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -364.404871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.404871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.884172 (E_RNA) where: Base-Base interactions energy: -243.403 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.207 local terms energy: -121.274014 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -356.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277206 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.162 local terms energy: -124.351373 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 3.309 (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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -365.214186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.214186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.378406 (E_RNA) where: Base-Base interactions energy: -247.024 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.414 local terms energy: -117.940863 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -347.229528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776264 (E_RNA) where: Base-Base interactions energy: -233.302 where: short stacking energy: -91.929 Base-Backbone interact. energy: 0.735 local terms energy: -115.209300 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -24.317 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -327.732074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.261276 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.325 local terms energy: -94.477441 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -406.772351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.855687 (E_RNA) where: Base-Base interactions energy: -283.159 where: short stacking energy: -123.219 Base-Backbone interact. energy: 0.061 local terms energy: -123.756850 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -405.309323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.309323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525793 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.132 local terms energy: -131.333898 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -32.598 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -396.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.323750 (E_RNA) where: Base-Base interactions energy: -270.967 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.865 local terms energy: -124.492255 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -390.427116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074560 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -113.306 Base-Backbone interact. energy: 0.078 local terms energy: -122.998876 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -361.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.187180 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -100.414 Base-Backbone interact. energy: 1.579 local terms energy: -119.802014 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -351.760204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.760204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.254422 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -115.493 Base-Backbone interact. energy: -0.830 local terms energy: -117.546666 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 4.494 (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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -336.613377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.908502 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.225 local terms energy: -103.716529 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -321.276980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.276980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.183521 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.143 local terms energy: -110.201043 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 1.907 (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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -332.018043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.018043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.780784 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.546 local terms energy: -92.368737 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -326.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.829947 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -93.611 Base-Backbone interact. energy: 1.369 local terms energy: -106.801305 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -26.219 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -406.011989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.011989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.121424 (E_RNA) where: Base-Base interactions energy: -285.889 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.277 local terms energy: -119.955193 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -33.492 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -398.798767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818660 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.155 local terms energy: -126.944767 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -398.064892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.099522 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.516 local terms energy: -120.023565 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -32.350 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -382.144089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.144089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.464793 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.195 local terms energy: -114.272779 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -28.158 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -373.776017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.776017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240224 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -108.351 Base-Backbone interact. energy: -1.195 local terms energy: -114.826938 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -363.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015348 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -101.100 Base-Backbone interact. energy: -1.637 local terms energy: -110.455639 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -24.483 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -360.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737519 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.026 local terms energy: -118.865702 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -352.673440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.673440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.973161 (E_RNA) where: Base-Base interactions energy: -246.776 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.146 local terms energy: -106.050667 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -356.585174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778051 (E_RNA) where: Base-Base interactions energy: -234.406 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.209 local terms energy: -122.163064 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -29.025 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -321.765701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.765701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.081629 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.248 local terms energy: -105.976492 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -413.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.772071 (E_RNA) where: Base-Base interactions energy: -285.838 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.001 local terms energy: -127.933114 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.842 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -402.350448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.350448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.470726 (E_RNA) where: Base-Base interactions energy: -270.308 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.190 local terms energy: -131.972376 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -31.556 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -401.584612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766109 (E_RNA) where: Base-Base interactions energy: -271.695 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.129 local terms energy: -129.941877 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -401.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.687206 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.294 local terms energy: -124.683611 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -30.174 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -375.202104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.266638 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -105.023 Base-Backbone interact. energy: -1.039 local terms energy: -120.972795 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -356.663997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.972554 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -97.233 Base-Backbone interact. energy: 0.214 local terms energy: -119.230342 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -355.569104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.718725 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.188 local terms energy: -114.896089 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -344.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.412467 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -108.462 Base-Backbone interact. energy: 2.760 local terms energy: -94.227675 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -356.761839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.761839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.004042 (E_RNA) where: Base-Base interactions energy: -251.609 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.209 local terms energy: -105.185785 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -26.271 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -338.238853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.238853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.618085 (E_RNA) where: Base-Base interactions energy: -233.430 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.015 local terms energy: -105.173527 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -27.780 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -408.392101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.531430 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -124.215 Base-Backbone interact. energy: 0.302 local terms energy: -137.240950 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -37.000 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -402.171254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.171254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.261975 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.090 local terms energy: -125.894669 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.629 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -393.210562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.723003 (E_RNA) where: Base-Base interactions energy: -265.230 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.362 local terms energy: -128.131416 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -379.482815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.482815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.524518 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.077 local terms energy: -121.928985 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -29.214 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -383.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.145619 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -116.186 Base-Backbone interact. energy: -1.059 local terms energy: -117.173482 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -28.768 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: 303 Temperature: 1.150000 Total energy: -375.166420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.166420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427103 (E_RNA) where: Base-Base interactions energy: -259.302 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.132 local terms energy: -115.993317 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -345.373830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.590643 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.079 local terms energy: -113.738367 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -351.784797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.784797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069815 (E_RNA) where: Base-Base interactions energy: -243.352 where: short stacking energy: -95.869 Base-Backbone interact. energy: 0.672 local terms energy: -109.389980 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -25.188 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -348.919681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.919681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.542293 (E_RNA) where: Base-Base interactions energy: -251.090 where: short stacking energy: -101.679 Base-Backbone interact. energy: 0.295 local terms energy: -98.747253 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -31.119 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -341.810820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.810820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.463112 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.023 local terms energy: -116.771308 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -403.267899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.565131 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -107.995 Base-Backbone interact. energy: -0.273 local terms energy: -121.699043 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -26.297 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -400.071142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.071142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.251107 (E_RNA) where: Base-Base interactions energy: -275.182 where: short stacking energy: -121.525 Base-Backbone interact. energy: -0.053 local terms energy: -125.015443 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -404.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.743633 (E_RNA) where: Base-Base interactions energy: -282.213 where: short stacking energy: -123.940 Base-Backbone interact. energy: 0.285 local terms energy: -122.815435 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -385.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.409260 (E_RNA) where: Base-Base interactions energy: -266.054 where: short stacking energy: -110.382 Base-Backbone interact. energy: 0.132 local terms energy: -120.487216 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.212 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -380.567211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.567211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.772724 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.773 local terms energy: -126.919782 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -33.218 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: 304 Temperature: 1.150000 Total energy: -362.587841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.587841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.076633 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.168 local terms energy: -118.634548 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -22.160 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -354.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.602505 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.271 local terms energy: -99.740791 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -21.385 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -355.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.992083 (E_RNA) where: Base-Base interactions energy: -246.481 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.763 local terms energy: -108.748853 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -27.704 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -343.043073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.043073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.491536 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.335 local terms energy: -101.820294 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -21.567 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -332.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.675588 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.110 local terms energy: -104.089127 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -401.343630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.715044 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.359 local terms energy: -129.608640 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -405.365612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.365612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.736165 (E_RNA) where: Base-Base interactions energy: -270.718 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.053 local terms energy: -134.964798 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -36.506 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -407.449192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.559148 (E_RNA) where: Base-Base interactions energy: -284.460 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.015 local terms energy: -123.083849 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -395.226993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.226993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520639 (E_RNA) where: Base-Base interactions energy: -263.067 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.070 local terms energy: -132.383640 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -389.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.800873 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.014 local terms energy: -130.770298 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -33.332 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -351.930771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.930771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.584606 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.001 local terms energy: -117.842880 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -361.718567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.718567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.217455 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.577 local terms energy: -115.712985 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -333.411471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.411471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.160983 (E_RNA) where: Base-Base interactions energy: -222.128 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.248 local terms energy: -112.784561 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -27.737 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -342.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.183889 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.082 local terms energy: -109.311366 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -22.537 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -341.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.871563 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.303 local terms energy: -93.156472 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -23.482 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -416.542034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.542034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.728012 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.080 local terms energy: -135.023846 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -387.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631911 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.633 local terms energy: -123.481039 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -389.631371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.631371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.693601 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.102 local terms energy: -122.936064 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -31.859 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -387.702304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.702304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914254 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.182 local terms energy: -123.104252 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -382.434810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585490 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.189 local terms energy: -116.788627 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -27.957 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -345.769538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.131843 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.181 local terms energy: -124.421376 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 1.362 (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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -350.761949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.446650 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -100.452 Base-Backbone interact. energy: 0.563 local terms energy: -104.606107 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 2.685 (S_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: 306 Temperature: 1.250000 Total energy: -368.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.079670 (E_RNA) where: Base-Base interactions energy: -251.281 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.051 local terms energy: -117.748045 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -315.817069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.913025 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -86.515 Base-Backbone interact. energy: 1.505 local terms energy: -110.911076 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -333.050791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.050791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.433715 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.506 local terms energy: -95.975568 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -25.111 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -430.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.444654 (E_RNA) where: Base-Base interactions energy: -292.801 where: short stacking energy: -132.022 Base-Backbone interact. energy: 0.407 local terms energy: -138.050701 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -40.837 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -399.689569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.823236 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.195 local terms energy: -123.736069 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -386.353757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.353757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622192 (E_RNA) where: Base-Base interactions energy: -257.611 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.109 local terms energy: -128.902307 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.360 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: 307 Temperature: 1.050000 Total energy: -384.066826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.066826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154670 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.182 local terms energy: -131.842211 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -30.432 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -372.915980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.984724 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.462 local terms energy: -119.746549 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -357.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698705 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.724 local terms energy: -113.156345 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -378.013106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.013106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304887 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.077 local terms energy: -118.274596 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -30.562 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -344.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778140 (E_RNA) where: Base-Base interactions energy: -229.333 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.429 local terms energy: -115.016653 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -328.169804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.169804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.857320 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -101.674 Base-Backbone interact. energy: -2.217 local terms energy: -97.387026 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -334.556957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.320365 (E_RNA) where: Base-Base interactions energy: -233.859 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.037 local terms energy: -101.423776 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -23.089 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -422.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.250673 (E_RNA) where: Base-Base interactions energy: -287.760 where: short stacking energy: -132.150 Base-Backbone interact. energy: 0.251 local terms energy: -134.741483 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.660 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: 308 Temperature: 0.950000 Total energy: -399.793045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.793045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876938 (E_RNA) where: Base-Base interactions energy: -264.776 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.075 local terms energy: -135.026862 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -35.679 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: 308 Temperature: 1.000000 Total energy: -398.613577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.613577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.666580 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -115.918 Base-Backbone interact. energy: 0.160 local terms energy: -121.531428 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -381.163126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.399161 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -100.678 Base-Backbone interact. energy: 0.278 local terms energy: -123.240010 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -388.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.053534 (E_RNA) where: Base-Base interactions energy: -260.547 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.051 local terms energy: -128.456162 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -346.946352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264877 (E_RNA) where: Base-Base interactions energy: -236.913 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.544 local terms energy: -109.807355 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -364.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935925 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.206 local terms energy: -117.926707 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -360.250169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.250169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.383725 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -85.349 Base-Backbone interact. energy: 1.273 local terms energy: -122.205201 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -314.718082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.718082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.196603 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -94.671 Base-Backbone interact. energy: 0.677 local terms energy: -93.129538 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 1.479 (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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -337.020863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.505997 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.135 local terms energy: -112.413945 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -412.195551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.385147 (E_RNA) where: Base-Base interactions energy: -275.923 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.605 local terms energy: -135.857714 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -28.056 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -400.908367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039390 (E_RNA) where: Base-Base interactions energy: -272.885 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.028 local terms energy: -128.126641 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -404.043758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.043758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.201589 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.054 local terms energy: -139.974324 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -390.792556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.792556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.064245 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -110.227 Base-Backbone interact. energy: 0.323 local terms energy: -130.984009 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -376.405184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.590607 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.296 local terms energy: -123.481573 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -372.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364717 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -113.926 Base-Backbone interact. energy: 3.577 local terms energy: -120.683908 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -338.173486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863678 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.256 local terms energy: -106.309392 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 8.690 (S_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: 309 Temperature: 1.250000 Total energy: -361.523588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120131 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.063 local terms energy: -114.733451 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -26.435 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -351.423254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.095710 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.569 local terms energy: -99.726765 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -23.643 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -337.389919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666392 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.939 local terms energy: -103.402798 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -414.690769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.690769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925719 (E_RNA) where: Base-Base interactions energy: -281.273 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.172 local terms energy: -133.480733 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -30.282 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -398.093791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.314174 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.219 local terms energy: -117.442637 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -31.016 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -390.693522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.803241 (E_RNA) where: Base-Base interactions energy: -271.846 where: short stacking energy: -107.158 Base-Backbone interact. energy: -1.069 local terms energy: -117.887829 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -393.366631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.366631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551816 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.621 local terms energy: -129.981824 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -381.040576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.264218 (E_RNA) where: Base-Base interactions energy: -267.040 where: short stacking energy: -109.331 Base-Backbone interact. energy: 1.252 local terms energy: -115.476311 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -379.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.539431 (E_RNA) where: Base-Base interactions energy: -270.481 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.084 local terms energy: -109.974550 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -362.387272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542290 (E_RNA) where: Base-Base interactions energy: -250.382 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.310 local terms energy: -111.849517 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -28.122 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: 310 Temperature: 1.250000 Total energy: -346.852186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.012728 (E_RNA) where: Base-Base interactions energy: -241.136 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.320 local terms energy: -105.556936 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -26.850 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -347.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.021779 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -86.803 Base-Backbone interact. energy: 0.449 local terms energy: -105.573808 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -347.683465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.532227 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -100.663 Base-Backbone interact. energy: 0.244 local terms energy: -113.764318 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -407.846579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.846579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.072386 (E_RNA) where: Base-Base interactions energy: -272.854 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.129 local terms energy: -135.088796 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -410.911657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.911657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.958894 (E_RNA) where: Base-Base interactions energy: -281.228 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.294 local terms energy: -129.437418 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.593 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -400.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.942921 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.773 local terms energy: -128.584834 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -400.168733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.168733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.184689 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -122.458 Base-Backbone interact. energy: 0.113 local terms energy: -134.085349 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -36.006 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -385.592472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.708770 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.147 local terms energy: -117.890476 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -26.201 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -373.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763432 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.019 local terms energy: -115.997972 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -355.093274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.093274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.322824 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -101.052 Base-Backbone interact. energy: 1.862 local terms energy: -110.607266 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -26.095 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -354.828778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.655596 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.073 local terms energy: -112.506756 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -347.616218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.616218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.893187 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.120 local terms energy: -103.894858 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -24.634 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -316.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.841411 (E_RNA) where: Base-Base interactions energy: -225.615 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.383 local terms energy: -94.843649 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 4.494 (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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -412.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.753697 (E_RNA) where: Base-Base interactions energy: -287.025 where: short stacking energy: -128.998 Base-Backbone interact. energy: -0.053 local terms energy: -125.675676 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -408.577995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.577995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.702814 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.005 local terms energy: -127.355523 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -404.475310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.849529 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.322 local terms energy: -119.556241 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -382.147597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.147597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232017 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -107.257 Base-Backbone interact. energy: 0.998 local terms energy: -124.743799 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -30.981 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -391.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665576 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.004 local terms energy: -127.085855 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -363.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947024 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.020 local terms energy: -115.649725 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -23.672 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -348.049205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.049205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.262036 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.301 local terms energy: -113.658881 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -27.822 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -346.855853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029912 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -94.325 Base-Backbone interact. energy: 0.474 local terms energy: -112.546057 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -333.728129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.728129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065568 (E_RNA) where: Base-Base interactions energy: -222.103 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.124 local terms energy: -112.838256 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -30.313 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -314.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.714080 (E_RNA) where: Base-Base interactions energy: -205.660 where: short stacking energy: -82.243 Base-Backbone interact. energy: 0.130 local terms energy: -109.184869 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -415.065319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.065319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243511 (E_RNA) where: Base-Base interactions energy: -285.871 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.136 local terms energy: -129.236522 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -34.493 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: 313 Temperature: 0.950000 Total energy: -404.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543415 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.450 local terms energy: -120.372665 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -399.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.618027 (E_RNA) where: Base-Base interactions energy: -263.196 where: short stacking energy: -119.229 Base-Backbone interact. energy: 0.061 local terms energy: -136.482490 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -395.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944745 (E_RNA) where: Base-Base interactions energy: -270.962 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.005 local terms energy: -124.977626 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -379.497483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.698931 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -108.265 Base-Backbone interact. energy: -0.090 local terms energy: -129.452509 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -366.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951140 (E_RNA) where: Base-Base interactions energy: -249.000 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.329 local terms energy: -117.621900 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -365.004964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.573981 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.194 local terms energy: -117.064867 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -372.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292115 (E_RNA) where: Base-Base interactions energy: -271.183 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.564 local terms energy: -100.545138 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -337.533149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.421799 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -94.255 Base-Backbone interact. energy: 1.761 local terms energy: -110.309915 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -315.926459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.926459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.887827 (E_RNA) where: Base-Base interactions energy: -215.462 where: short stacking energy: -93.508 Base-Backbone interact. energy: -0.256 local terms energy: -101.170670 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -421.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.041781 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.098 local terms energy: -129.246437 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -408.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.385807 (E_RNA) where: Base-Base interactions energy: -275.819 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.367 local terms energy: -132.933822 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -32.195 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -407.762341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.762341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837406 (E_RNA) where: Base-Base interactions energy: -277.428 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.005 local terms energy: -130.405104 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -394.885155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.885155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.151340 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -118.975 Base-Backbone interact. energy: 0.320 local terms energy: -127.406446 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -378.838137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.279600 (E_RNA) where: Base-Base interactions energy: -249.685 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.030 local terms energy: -129.564680 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.750 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: 314 Temperature: 1.150000 Total energy: -367.410552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.410552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849254 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.258 local terms energy: -119.747338 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -359.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.536020 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -96.129 Base-Backbone interact. energy: 0.157 local terms energy: -116.996662 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -330.364606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748529 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.280 local terms energy: -112.290908 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -327.041376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.721849 (E_RNA) where: Base-Base interactions energy: -216.738 where: short stacking energy: -90.541 Base-Backbone interact. energy: -0.386 local terms energy: -112.598253 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -299.290684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.538351 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.586 local terms energy: -96.336792 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 5.248 (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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -407.560267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.790274 (E_RNA) where: Base-Base interactions energy: -286.594 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.237 local terms energy: -120.959205 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -402.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.613547 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.209 local terms energy: -123.326955 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.023 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -403.636755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024357 (E_RNA) where: Base-Base interactions energy: -272.406 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.530 local terms energy: -131.088234 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -36.018 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -398.776021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978411 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -109.470 Base-Backbone interact. energy: -1.433 local terms energy: -134.425693 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -385.998719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.260608 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.310 local terms energy: -124.376441 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -372.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.241757 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.739 local terms energy: -110.378231 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -337.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.509576 (E_RNA) where: Base-Base interactions energy: -231.791 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.052 local terms energy: -111.666534 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -351.347432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.721892 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.233 local terms energy: -109.752274 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.210 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -340.606680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627309 (E_RNA) where: Base-Base interactions energy: -229.146 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.343 local terms energy: -119.137835 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -318.954791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.954791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.740922 (E_RNA) where: Base-Base interactions energy: -221.206 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.573 local terms energy: -97.961099 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -412.589715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.589715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.698076 (E_RNA) where: Base-Base interactions energy: -283.949 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.101 local terms energy: -128.647579 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -33.789 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: 316 Temperature: 0.950000 Total energy: -410.185165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.185165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.247827 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -127.153 Base-Backbone interact. energy: -0.658 local terms energy: -133.419789 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -35.808 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -394.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.837056 (E_RNA) where: Base-Base interactions energy: -268.486 where: short stacking energy: -114.878 Base-Backbone interact. energy: 2.750 local terms energy: -129.101133 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.398 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -401.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.009737 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.441 local terms energy: -128.262604 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -393.814085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.117276 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.016 local terms energy: -133.915547 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.533 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -370.612389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814471 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.898 local terms energy: -103.611914 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -354.395433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.395433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622503 (E_RNA) where: Base-Base interactions energy: -246.497 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.192 local terms energy: -107.933690 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -28.436 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: 316 Temperature: 1.250000 Total energy: -316.986827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.986827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.709819 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -81.145 Base-Backbone interact. energy: -0.180 local terms energy: -104.478968 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 1.723 (S_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: 316 Temperature: 1.300000 Total energy: -317.550925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.550925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.441419 (E_RNA) where: Base-Base interactions energy: -221.526 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.133 local terms energy: -98.782028 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -317.459390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.459390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039578 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -92.141 Base-Backbone interact. energy: 1.162 local terms energy: -90.836849 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 3.580 (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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -416.429055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.691211 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.902 local terms energy: -136.008004 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -406.890681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.890681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.047093 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -115.584 Base-Backbone interact. energy: 0.294 local terms energy: -134.003341 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -405.028509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.319287 (E_RNA) where: Base-Base interactions energy: -272.693 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.395 local terms energy: -132.231268 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -390.529613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933224 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.497 local terms energy: -117.555772 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -30.705 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -386.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743860 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.001 local terms energy: -123.167899 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.015 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -358.451751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506241 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -101.538 Base-Backbone interact. energy: 1.867 local terms energy: -115.947792 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -369.449363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.578383 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -104.155 Base-Backbone interact. energy: 0.179 local terms energy: -111.519529 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -28.887 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -336.562824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.562824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527925 (E_RNA) where: Base-Base interactions energy: -226.688 where: short stacking energy: -95.328 Base-Backbone interact. energy: -0.195 local terms energy: -110.644997 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -318.058673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.058673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.801469 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.008 local terms energy: -102.013756 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -342.277471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.277471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.888724 (E_RNA) where: Base-Base interactions energy: -238.013 where: short stacking energy: -95.591 Base-Backbone interact. energy: 3.297 local terms energy: -109.172706 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -420.594869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668702 (E_RNA) where: Base-Base interactions energy: -284.636 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.233 local terms energy: -135.799718 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -31.745 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -409.397121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.713953 (E_RNA) where: Base-Base interactions energy: -275.475 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.019 local terms energy: -134.219576 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -415.286299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.286299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.607993 (E_RNA) where: Base-Base interactions energy: -287.797 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.274 local terms energy: -127.537300 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -389.390134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.390134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.518257 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -118.256 Base-Backbone interact. energy: 0.412 local terms energy: -125.536269 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -366.303230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383559 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.063 local terms energy: -109.312179 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -352.864329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.864329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.971058 (E_RNA) where: Base-Base interactions energy: -239.391 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.499 local terms energy: -113.081406 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -362.191782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.191782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.250185 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -103.451 Base-Backbone interact. energy: 0.504 local terms energy: -108.256599 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -322.107360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.107360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326157 (E_RNA) where: Base-Base interactions energy: -225.696 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.213 local terms energy: -97.417252 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -350.389707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.389707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.711119 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.129 local terms energy: -109.634508 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -28.461 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -328.343447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.343447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703150 (E_RNA) where: Base-Base interactions energy: -225.245 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.606 local terms energy: -104.852207 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -415.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.748619 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -130.212 Base-Backbone interact. energy: 1.672 local terms energy: -126.532070 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -414.624699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733291 (E_RNA) where: Base-Base interactions energy: -278.932 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.160 local terms energy: -135.641517 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -34.108 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -405.666078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.667667 (E_RNA) where: Base-Base interactions energy: -279.849 where: short stacking energy: -121.807 Base-Backbone interact. energy: 0.490 local terms energy: -126.307807 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -390.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.922569 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.211 local terms energy: -117.336682 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -27.881 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -363.627566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.627566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.683758 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.796 local terms energy: -125.750740 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -366.095238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.095238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.210152 (E_RNA) where: Base-Base interactions energy: -255.066 where: short stacking energy: -92.255 Base-Backbone interact. energy: -1.198 local terms energy: -109.946458 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -25.672 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -364.647182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.647182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798241 (E_RNA) where: Base-Base interactions energy: -244.716 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.781 local terms energy: -120.301400 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -26.845 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -353.820188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175084 (E_RNA) where: Base-Base interactions energy: -255.625 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.151 local terms energy: -98.399230 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.845 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -325.734346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.000925 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -86.626 Base-Backbone interact. energy: -0.213 local terms energy: -107.000278 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -18.876 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -317.370662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.370662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340100 (E_RNA) where: Base-Base interactions energy: -218.352 where: short stacking energy: -90.076 Base-Backbone interact. energy: 1.440 local terms energy: -101.428163 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -409.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.722677 (E_RNA) where: Base-Base interactions energy: -274.118 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.002 local terms energy: -135.602320 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -407.050474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.050474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341973 (E_RNA) where: Base-Base interactions energy: -284.596 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.559 local terms energy: -122.187392 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -405.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.460449 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.102 local terms energy: -123.154397 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -30.896 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: 320 Temperature: 1.050000 Total energy: -376.843388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545819 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -118.200 Base-Backbone interact. energy: 1.283 local terms energy: -126.126907 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.672 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -396.249428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525658 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.058 local terms energy: -118.415997 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -358.295754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.295754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.589962 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.173 local terms energy: -113.393934 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -346.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868431 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.457 local terms energy: -112.691434 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -350.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.288034 (E_RNA) where: Base-Base interactions energy: -227.343 where: short stacking energy: -99.227 Base-Backbone interact. energy: -1.036 local terms energy: -122.908589 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 1.220 (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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -333.912190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.912190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.159712 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.442 local terms energy: -104.735665 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 1.248 (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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -306.698933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.698933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549573 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -83.146 Base-Backbone interact. energy: -0.750 local terms energy: -106.843171 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 7.851 (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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -417.509067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.509067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.641803 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.054 local terms energy: -133.101573 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.020 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -407.646770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.733369 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.410 local terms energy: -128.397901 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -30.565 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -404.765875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.765875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.812350 (E_RNA) where: Base-Base interactions energy: -279.279 where: short stacking energy: -117.607 Base-Backbone interact. energy: -1.371 local terms energy: -124.162426 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -398.766624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.766624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.974053 (E_RNA) where: Base-Base interactions energy: -272.946 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.171 local terms energy: -125.856564 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -380.386160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.386160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.416339 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.096 local terms energy: -121.963391 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -346.374378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.374378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.019632 (E_RNA) where: Base-Base interactions energy: -233.311 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.119 local terms energy: -113.589517 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -26.114 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -359.601168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.858857 (E_RNA) where: Base-Base interactions energy: -243.957 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.953 local terms energy: -114.948311 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -339.294425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.294425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.751692 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -92.028 Base-Backbone interact. energy: 2.316 local terms energy: -106.439009 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -331.935855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.269492 (E_RNA) where: Base-Base interactions energy: -235.146 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.480 local terms energy: -96.643314 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -312.043920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.043920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.381930 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.165 local terms energy: -87.668872 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -413.966803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.966803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.295865 (E_RNA) where: Base-Base interactions energy: -282.695 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.063 local terms energy: -131.538303 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -408.757828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.828596 (E_RNA) where: Base-Base interactions energy: -280.192 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.072 local terms energy: -128.564458 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -31.317 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -406.589352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.589352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.636340 (E_RNA) where: Base-Base interactions energy: -281.221 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.014 local terms energy: -125.401345 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -380.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.104217 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.302 local terms energy: -123.798710 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -32.095 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -378.930256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.254073 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -93.331 Base-Backbone interact. energy: 0.108 local terms energy: -126.041398 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -30.941 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -377.992397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.025458 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.293 local terms energy: -124.459172 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.000 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -369.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738309 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.539 local terms energy: -106.656037 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -346.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551042 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -103.111 Base-Backbone interact. energy: -1.407 local terms energy: -104.640782 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -25.866 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -335.970107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196723 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -100.909 Base-Backbone interact. energy: -1.124 local terms energy: -111.916056 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -317.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.247591 (E_RNA) where: Base-Base interactions energy: -222.484 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.069 local terms energy: -95.694497 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -21.557 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -416.106768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.106768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.249879 (E_RNA) where: Base-Base interactions energy: -292.297 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.134 local terms energy: -123.818798 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -415.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.649985 (E_RNA) where: Base-Base interactions energy: -274.248 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.189 local terms energy: -141.212665 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -406.052093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.052093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.153333 (E_RNA) where: Base-Base interactions energy: -273.497 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.355 local terms energy: -132.301243 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -375.592077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.488853 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.093 local terms energy: -126.490199 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -375.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.790066 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -106.921 Base-Backbone interact. energy: 0.291 local terms energy: -117.079946 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -342.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.537691 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.735 local terms energy: -108.891410 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -24.142 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -356.337023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.337023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.875165 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -113.433 Base-Backbone interact. energy: 0.606 local terms energy: -109.617976 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -345.358361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.452487 (E_RNA) where: Base-Base interactions energy: -248.055 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.283 local terms energy: -97.113864 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -23.123 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -319.687467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.687467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.701577 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.397 local terms energy: -95.252484 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -327.535285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.535285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.067996 (E_RNA) where: Base-Base interactions energy: -228.880 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.389 local terms energy: -99.799442 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -409.430473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.430473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.621918 (E_RNA) where: Base-Base interactions energy: -278.697 where: short stacking energy: -120.833 Base-Backbone interact. energy: 0.706 local terms energy: -131.631462 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -35.952 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: 324 Temperature: 0.950000 Total energy: -410.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924278 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -114.818 Base-Backbone interact. energy: 0.672 local terms energy: -131.470051 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -393.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.977766 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -114.015 Base-Backbone interact. energy: 0.422 local terms energy: -122.053777 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -396.751234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413814 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.347 local terms energy: -127.598740 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.736 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -367.671464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.671464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071669 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.158 local terms energy: -118.603179 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -376.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.005640 (E_RNA) where: Base-Base interactions energy: -259.918 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.169 local terms energy: -116.919120 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.956 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: 324 Temperature: 1.200000 Total energy: -362.255122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.255122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745767 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.143 local terms energy: -108.569370 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -343.957465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.099670 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.206 local terms energy: -104.824152 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -315.822767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.822767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.408126 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.524 local terms energy: -106.394307 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -321.379563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.379563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.619355 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.515 local terms energy: -106.962050 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -416.564790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.564790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727204 (E_RNA) where: Base-Base interactions energy: -279.056 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.000 local terms energy: -137.671245 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -397.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.830253 (E_RNA) where: Base-Base interactions energy: -274.728 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.243 local terms energy: -122.859083 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -34.372 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: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -392.907693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.907693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013513 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.093 local terms energy: -121.033185 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -29.747 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -387.225192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.289927 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.161 local terms energy: -126.288699 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -371.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034868 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -112.757 Base-Backbone interact. energy: 1.004 local terms energy: -115.878256 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 1.166 (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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -377.021047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.021047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343502 (E_RNA) where: Base-Base interactions energy: -259.756 where: short stacking energy: -102.993 Base-Backbone interact. energy: 1.209 local terms energy: -118.796309 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -27.287 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -359.441176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.101194 (E_RNA) where: Base-Base interactions energy: -238.982 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.256 local terms energy: -121.863592 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -332.728136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.022195 (E_RNA) where: Base-Base interactions energy: -225.766 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.687 local terms energy: -107.568941 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -329.817809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.817809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843174 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -99.179 Base-Backbone interact. energy: 0.481 local terms energy: -104.622331 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -327.956966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.956966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.283113 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.351 local terms energy: -99.853445 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -24.458 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -419.509140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.509140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.744751 (E_RNA) where: Base-Base interactions energy: -287.418 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.189 local terms energy: -132.138226 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.855 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -414.785491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.785491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.128178 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.048 local terms energy: -134.797625 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -391.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702989 (E_RNA) where: Base-Base interactions energy: -269.629 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.249 local terms energy: -121.824728 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.138 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -392.983042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.324212 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.144 local terms energy: -122.448939 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -378.421947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.541169 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -107.383 Base-Backbone interact. energy: 0.363 local terms energy: -123.568535 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -27.896 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -357.151506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363866 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -95.444 Base-Backbone interact. energy: 0.349 local terms energy: -108.416031 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -348.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386492 (E_RNA) where: Base-Base interactions energy: -229.474 where: short stacking energy: -101.026 Base-Backbone interact. energy: 0.029 local terms energy: -119.941590 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -29.551 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -312.597515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.597515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.901959 (E_RNA) where: Base-Base interactions energy: -212.665 where: short stacking energy: -84.210 Base-Backbone interact. energy: 2.173 local terms energy: -104.409267 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 2.304 (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: 326 Temperature: 1.300000 Total energy: -344.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625642 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.257 local terms energy: -111.318032 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -325.252827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.252827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.927977 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.092 local terms energy: -102.464532 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -414.254256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.254256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.415121 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.004 local terms energy: -130.070102 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -418.313652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.313652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360357 (E_RNA) where: Base-Base interactions energy: -286.211 where: short stacking energy: -124.326 Base-Backbone interact. energy: 1.180 local terms energy: -133.330104 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.088 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: 327 Temperature: 1.000000 Total energy: -395.696546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.696546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745967 (E_RNA) where: Base-Base interactions energy: -275.599 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.012 local terms energy: -120.134199 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -32.986 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -394.468318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.468318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.760234 (E_RNA) where: Base-Base interactions energy: -267.301 where: short stacking energy: -112.911 Base-Backbone interact. energy: -0.017 local terms energy: -127.442097 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -374.319753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.548151 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.132 local terms energy: -123.009241 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -355.776843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.776843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.556358 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -105.838 Base-Backbone interact. energy: -0.213 local terms energy: -121.270032 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -32.096 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -351.457568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.308040 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.014 local terms energy: -110.066688 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -357.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.777293 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.011 local terms energy: -114.805088 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -339.301347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.301347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.569487 (E_RNA) where: Base-Base interactions energy: -225.795 where: short stacking energy: -107.857 Base-Backbone interact. energy: 0.310 local terms energy: -115.084674 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 1.268 (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: 327 Temperature: 1.350000 Total energy: -331.756762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.843202 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.010 local terms energy: -94.581837 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -22.671 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -419.425324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.425324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490463 (E_RNA) where: Base-Base interactions energy: -280.914 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.020 local terms energy: -138.556529 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -401.329811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.622272 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.048 local terms energy: -133.681059 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -382.245010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486473 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -103.793 Base-Backbone interact. energy: -0.188 local terms energy: -122.837593 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -392.146286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.146286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257870 (E_RNA) where: Base-Base interactions energy: -269.720 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.048 local terms energy: -122.489855 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -31.738 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -365.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941093 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -111.683 Base-Backbone interact. energy: -0.031 local terms energy: -115.718045 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -360.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.908702 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -110.531 Base-Backbone interact. energy: -0.036 local terms energy: -112.608636 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -348.577392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.740288 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.219 local terms energy: -101.632120 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -350.438219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544162 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.332 local terms energy: -96.777299 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -342.013940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.169808 (E_RNA) where: Base-Base interactions energy: -234.653 where: short stacking energy: -93.205 Base-Backbone interact. energy: 0.538 local terms energy: -108.055490 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -20.497 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -336.059209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.059209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.702359 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.043 local terms energy: -102.221904 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -419.471755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.511552 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.047 local terms energy: -136.399834 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -407.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368033 (E_RNA) where: Base-Base interactions energy: -292.137 where: short stacking energy: -122.935 Base-Backbone interact. energy: 0.786 local terms energy: -116.016500 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -26.726 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -389.035980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.035980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165460 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -115.009 Base-Backbone interact. energy: -0.918 local terms energy: -120.336530 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -396.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.419002 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.484 local terms energy: -124.363651 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -30.261 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -355.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.168714 (E_RNA) where: Base-Base interactions energy: -241.406 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.428 local terms energy: -116.335135 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -364.015191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.279954 (E_RNA) where: Base-Base interactions energy: -244.395 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.105 local terms energy: -119.779187 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -358.079152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456388 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.274 local terms energy: -99.374067 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -351.703213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.725416 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.351 local terms energy: -105.701672 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -20.138 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -344.623777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.623777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.164764 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.608 local terms energy: -107.169361 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -348.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054568 (E_RNA) where: Base-Base interactions energy: -247.105 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.044 local terms energy: -100.904967 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -31.234 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -419.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.474676 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.835 local terms energy: -131.265479 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -33.275 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: 330 Temperature: 0.950000 Total energy: -412.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.331498 (E_RNA) where: Base-Base interactions energy: -278.316 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.466 local terms energy: -133.549347 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -400.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.003065 (E_RNA) where: Base-Base interactions energy: -266.368 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.081 local terms energy: -134.554026 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -387.505156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.505156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999261 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.086 local terms energy: -126.005608 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -27.059 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -369.445381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.588518 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -106.785 Base-Backbone interact. energy: 2.455 local terms energy: -117.769379 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -30.766 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -370.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.558002 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.032 local terms energy: -110.730668 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -32.609 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -359.347504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.347504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.488097 (E_RNA) where: Base-Base interactions energy: -247.153 where: short stacking energy: -100.469 Base-Backbone interact. energy: 0.825 local terms energy: -113.160371 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -341.484576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.484576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493959 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.117 local terms energy: -104.008737 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -346.657952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852379 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.346 local terms energy: -112.113256 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -332.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756483 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -88.370 Base-Backbone interact. energy: 0.148 local terms energy: -103.951329 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -405.392099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.392099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.527374 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -103.817 Base-Backbone interact. energy: 0.447 local terms energy: -129.269265 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -405.126882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.126882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257593 (E_RNA) where: Base-Base interactions energy: -275.279 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.480 local terms energy: -129.498704 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -32.728 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -398.731618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.731618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.945986 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.090 local terms energy: -132.983709 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -395.450673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856838 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.163 local terms energy: -120.355117 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.631 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -366.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414774 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -108.537 Base-Backbone interact. energy: 0.294 local terms energy: -125.309357 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -31.996 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -376.898252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.898252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.006059 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.117 local terms energy: -122.839835 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -29.893 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -363.735269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.735269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.313286 (E_RNA) where: Base-Base interactions energy: -249.966 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.108 local terms energy: -114.239886 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -350.583147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.014941 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.045 local terms energy: -109.670429 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -30.932 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -354.221677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.221677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.282573 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.231 local terms energy: -118.435955 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -349.077912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.077912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.140013 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -96.667 Base-Backbone interact. energy: 0.515 local terms energy: -112.799937 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -26.560 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -405.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.114434 (E_RNA) where: Base-Base interactions energy: -274.974 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.068 local terms energy: -131.072053 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -402.290079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.290079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.438282 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.206 local terms energy: -127.761367 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -397.084114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.084114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292001 (E_RNA) where: Base-Base interactions energy: -268.574 where: short stacking energy: -109.761 Base-Backbone interact. energy: 0.210 local terms energy: -128.928016 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -397.716685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756935 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.683 local terms energy: -123.780072 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -37.578 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -371.662134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814600 (E_RNA) where: Base-Base interactions energy: -258.895 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.151 local terms energy: -112.768197 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -27.461 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -387.729642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.729642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.837671 (E_RNA) where: Base-Base interactions energy: -263.648 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.703 local terms energy: -123.487104 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -29.602 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: 332 Temperature: 1.200000 Total energy: -363.430162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.430162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.823557 (E_RNA) where: Base-Base interactions energy: -252.037 where: short stacking energy: -96.970 Base-Backbone interact. energy: 0.245 local terms energy: -112.031562 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -333.993868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.993868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585891 (E_RNA) where: Base-Base interactions energy: -232.519 where: short stacking energy: -87.215 Base-Backbone interact. energy: -0.129 local terms energy: -101.937906 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -19.789 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -347.921070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.921070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270500 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.091 local terms energy: -121.295462 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -25.762 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -333.030048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.030048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.370673 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -96.413 Base-Backbone interact. energy: -0.760 local terms energy: -102.378851 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -415.389677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.389677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.091274 (E_RNA) where: Base-Base interactions energy: -285.487 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.017 local terms energy: -130.587968 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -35.121 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -401.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.106267 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.094 local terms energy: -122.897698 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -392.049300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.049300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349878 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.059 local terms energy: -130.540330 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -384.349098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.442647 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.667 local terms energy: -127.708346 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -383.978176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.978176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220394 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.598 local terms energy: -122.554047 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -375.567866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.567866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.936860 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -105.762 Base-Backbone interact. energy: -1.311 local terms energy: -117.203429 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -25.056 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -361.338041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.511416 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.146 local terms energy: -110.959957 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -26.563 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -347.499050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.544797 (E_RNA) where: Base-Base interactions energy: -238.678 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.256 local terms energy: -108.609974 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -25.812 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -323.195266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.765031 (E_RNA) where: Base-Base interactions energy: -224.792 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.978 local terms energy: -97.994765 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -327.265035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.265035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.630985 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -88.482 Base-Backbone interact. energy: 0.622 local terms energy: -102.549798 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -20.469 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -407.464076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.509422 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.051 local terms energy: -129.435491 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -410.484305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.484305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486722 (E_RNA) where: Base-Base interactions energy: -288.649 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.769 local terms energy: -121.068663 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -377.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364683 (E_RNA) where: Base-Base interactions energy: -260.964 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.489 local terms energy: -116.911068 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -27.292 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -397.585308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.585308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699961 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -119.073 Base-Backbone interact. energy: 0.679 local terms energy: -125.361456 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -366.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.501137 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -95.239 Base-Backbone interact. energy: 0.850 local terms energy: -121.490851 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -27.625 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -359.424867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.424867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970270 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.197 local terms energy: -104.846750 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -354.039535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.039535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436803 (E_RNA) where: Base-Base interactions energy: -243.844 where: short stacking energy: -95.422 Base-Backbone interact. energy: 0.393 local terms energy: -110.985491 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -31.083 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -365.408496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.408496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.069446 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.301 local terms energy: -112.353322 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -336.432111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.432111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695811 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -98.640 Base-Backbone interact. energy: 0.277 local terms energy: -98.792680 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -21.968 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: 334 Temperature: 1.350000 Total energy: -321.299117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.299117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.077585 (E_RNA) where: Base-Base interactions energy: -214.490 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.714 local terms energy: -106.873648 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -412.981599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.981599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.192201 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.124 local terms energy: -128.204462 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -408.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.048777 (E_RNA) where: Base-Base interactions energy: -275.507 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.368 local terms energy: -133.173234 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -381.653167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886475 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.581 local terms energy: -118.052838 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -384.015654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.015654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.252953 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -106.994 Base-Backbone interact. energy: -1.647 local terms energy: -119.395042 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -29.124 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -371.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939352 (E_RNA) where: Base-Base interactions energy: -244.916 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.589 local terms energy: -126.434028 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -380.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.261942 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.150 local terms energy: -118.383243 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -357.511506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.511506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613828 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.161 local terms energy: -105.012338 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -32.265 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -344.976367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514602 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -102.878 Base-Backbone interact. energy: 0.912 local terms energy: -108.407069 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.174 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -323.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074300 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.263 local terms energy: -108.179550 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -22.025 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -338.295837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.295837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.880141 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.457 local terms energy: -102.920581 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 6.584 (S_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: 336 Temperature: 0.900000 Total energy: -422.413141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.413141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.597355 (E_RNA) where: Base-Base interactions energy: -283.317 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.400 local terms energy: -138.879914 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -400.142630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.142630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.477433 (E_RNA) where: Base-Base interactions energy: -264.790 where: short stacking energy: -125.701 Base-Backbone interact. energy: 2.076 local terms energy: -137.764231 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -401.316221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.316221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.359970 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.009 local terms energy: -133.191754 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -33.372 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -387.173010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252165 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.193 local terms energy: -117.784594 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -377.709567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.709567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001520 (E_RNA) where: Base-Base interactions energy: -257.338 where: short stacking energy: -112.416 Base-Backbone interact. energy: 0.990 local terms energy: -121.653476 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -30.989 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -372.541059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.541059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596540 (E_RNA) where: Base-Base interactions energy: -271.269 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.271 local terms energy: -101.056540 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -355.790138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.790138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.897979 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -97.795 Base-Backbone interact. energy: 0.290 local terms energy: -105.155135 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -22.030 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -358.605987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.605987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969192 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.610 local terms energy: -108.524424 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -31.268 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -339.443941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.874942 (E_RNA) where: Base-Base interactions energy: -224.206 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.108 local terms energy: -119.560967 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -315.180132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.180132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024363 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.118 local terms energy: -98.705838 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -409.409737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523799 (E_RNA) where: Base-Base interactions energy: -281.745 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.028 local terms energy: -127.750690 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.271 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -414.668835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.668835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.779366 (E_RNA) where: Base-Base interactions energy: -277.811 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.035 local terms energy: -136.933278 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -383.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161755 (E_RNA) where: Base-Base interactions energy: -262.187 where: short stacking energy: -114.436 Base-Backbone interact. energy: 1.886 local terms energy: -123.861030 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -386.505807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.505807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655956 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.003 local terms energy: -119.666773 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -377.824831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.824831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101541 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -112.713 Base-Backbone interact. energy: 0.114 local terms energy: -120.007546 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -29.390 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -370.492692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674260 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.435 local terms energy: -116.362617 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -26.718 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -370.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.045526 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.861 local terms energy: -114.375750 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -33.322 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -359.369274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565831 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.656 local terms energy: -119.758006 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -31.636 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -341.885220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.921918 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.112 local terms energy: -99.696047 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -307.025937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.025937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.442903 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.198 local terms energy: -96.675775 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -413.762700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.762700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.781998 (E_RNA) where: Base-Base interactions energy: -279.443 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.007 local terms energy: -134.331843 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -404.742794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.009121 (E_RNA) where: Base-Base interactions energy: -275.204 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.764 local terms energy: -129.041305 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -392.154120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.154120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387438 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.065 local terms energy: -125.172914 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -374.639871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.639871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.886608 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.039 local terms energy: -118.067253 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -30.883 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: 338 Temperature: 1.100000 Total energy: -380.228151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.228151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295959 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.435 local terms energy: -126.463335 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -25.883 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -375.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139938 (E_RNA) where: Base-Base interactions energy: -262.457 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.155 local terms energy: -112.528227 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -385.724133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.724133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.185807 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.247 local terms energy: -119.788344 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -359.229364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.229364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446453 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -98.081 Base-Backbone interact. energy: 0.242 local terms energy: -110.921553 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -330.407311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.407311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647853 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.152 local terms energy: -93.814086 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -335.273689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.592120 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -86.792 Base-Backbone interact. energy: -0.090 local terms energy: -115.312384 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -413.256788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.256788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.324828 (E_RNA) where: Base-Base interactions energy: -277.846 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.122 local terms energy: -135.357267 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -409.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496110 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.390 local terms energy: -128.117142 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -404.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.001343 (E_RNA) where: Base-Base interactions energy: -266.222 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.301 local terms energy: -138.478302 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -385.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747340 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.648 local terms energy: -124.854948 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -31.387 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -383.519175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.853042 (E_RNA) where: Base-Base interactions energy: -268.312 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.863 local terms energy: -114.677767 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -369.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370152 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.854 local terms energy: -120.796860 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.116 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -356.212412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.212412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687615 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.091 local terms energy: -120.054089 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.243 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -338.267645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.267645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653748 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.254 local terms energy: -109.039161 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -338.541526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.541526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839785 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.111 local terms energy: -102.760020 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -322.857426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.857426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.971268 (E_RNA) where: Base-Base interactions energy: -222.209 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.025 local terms energy: -100.737066 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -23.022 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -424.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.286318 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -125.810 Base-Backbone interact. energy: 0.509 local terms energy: -136.650243 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -404.017948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.376709 (E_RNA) where: Base-Base interactions energy: -274.496 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.287 local terms energy: -129.593217 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -389.156074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.156074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192615 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.217 local terms energy: -120.206849 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -403.402270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.402270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.606632 (E_RNA) where: Base-Base interactions energy: -284.432 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.666 local terms energy: -118.508340 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -387.165687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.758704 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -112.833 Base-Backbone interact. energy: 1.044 local terms energy: -118.543510 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -377.352637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.352637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737605 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -106.547 Base-Backbone interact. energy: 0.182 local terms energy: -115.599392 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -27.990 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -371.665554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.125443 (E_RNA) where: Base-Base interactions energy: -247.663 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.896 local terms energy: -123.566731 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -33.313 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -344.630188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.438348 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.610 local terms energy: -112.073875 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -21.836 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: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -354.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.975754 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.036 local terms energy: -103.473013 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 2.160 (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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -336.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.432682 (E_RNA) where: Base-Base interactions energy: -228.380 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.034 local terms energy: -108.018379 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -418.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.783900 (E_RNA) where: Base-Base interactions energy: -293.068 where: short stacking energy: -125.261 Base-Backbone interact. energy: -1.277 local terms energy: -124.439179 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -411.498416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.498416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.535284 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.017 local terms energy: -127.494899 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -388.495535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536823 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -108.537 Base-Backbone interact. energy: -1.684 local terms energy: -128.097598 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -398.176943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.320179 (E_RNA) where: Base-Base interactions energy: -269.487 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.045 local terms energy: -128.787643 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.797 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: 341 Temperature: 1.100000 Total energy: -387.449023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784291 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.406 local terms energy: -128.633940 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -376.748036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.804016 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -98.607 Base-Backbone interact. energy: 2.709 local terms energy: -114.398420 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -26.808 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -384.909140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.909140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436397 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.034 local terms energy: -114.028022 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -345.802456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931338 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.306 local terms energy: -110.688812 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -330.773284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.924758 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.486 local terms energy: -102.875536 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -19.680 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -304.616269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.616269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.533917 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.210 local terms energy: -103.537636 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -419.073198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.234202 (E_RNA) where: Base-Base interactions energy: -283.722 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.007 local terms energy: -135.505403 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -37.474 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: 342 Temperature: 0.950000 Total energy: -411.327308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.327308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.413316 (E_RNA) where: Base-Base interactions energy: -277.550 where: short stacking energy: -127.747 Base-Backbone interact. energy: 1.738 local terms energy: -135.601025 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.138 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -407.089062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.089062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116948 (E_RNA) where: Base-Base interactions energy: -278.145 where: short stacking energy: -125.523 Base-Backbone interact. energy: 0.265 local terms energy: -129.236673 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -31.420 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: 342 Temperature: 1.050000 Total energy: -379.381248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580629 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.126 local terms energy: -117.205116 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -381.226129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.226129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373231 (E_RNA) where: Base-Base interactions energy: -259.326 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.007 local terms energy: -122.040443 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -366.071626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.071626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242771 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.216 local terms energy: -117.457935 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -371.948250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.199839 (E_RNA) where: Base-Base interactions energy: -251.166 where: short stacking energy: -105.459 Base-Backbone interact. energy: 0.393 local terms energy: -121.427264 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -347.430676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.430676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603947 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -105.830 Base-Backbone interact. energy: 0.302 local terms energy: -90.679337 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -24.581 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -325.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.860755 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.259 local terms energy: -96.737521 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.174 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -311.020792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.020792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.530637 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -77.237 Base-Backbone interact. energy: 2.238 local terms energy: -92.829774 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -423.080588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.080588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.175434 (E_RNA) where: Base-Base interactions energy: -287.454 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.296 local terms energy: -135.425344 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.113 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: 343 Temperature: 0.950000 Total energy: -403.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.536486 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.054 local terms energy: -120.311647 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -409.762031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.762031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.920924 (E_RNA) where: Base-Base interactions energy: -277.177 where: short stacking energy: -128.630 Base-Backbone interact. energy: -0.007 local terms energy: -132.736855 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -35.387 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -391.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.521360 (E_RNA) where: Base-Base interactions energy: -268.249 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.069 local terms energy: -123.203455 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -378.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577665 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.098 local terms energy: -129.222609 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.220 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -373.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.898709 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -109.279 Base-Backbone interact. energy: -0.778 local terms energy: -119.862918 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -352.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099657 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.152 local terms energy: -113.040788 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -318.565756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.565756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.401087 (E_RNA) where: Base-Base interactions energy: -208.652 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.833 local terms energy: -109.916508 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -342.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.598909 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.183 local terms energy: -113.943439 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -319.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.475744 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.265 local terms energy: -98.154579 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 1.635 (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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -419.634397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.634397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.889214 (E_RNA) where: Base-Base interactions energy: -284.884 where: short stacking energy: -124.479 Base-Backbone interact. energy: -0.006 local terms energy: -134.999265 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.308 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -400.817902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.905506 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.095 local terms energy: -134.118354 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -29.337 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -385.537506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895017 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.013 local terms energy: -123.045969 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -29.047 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -386.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.327614 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.207 local terms energy: -136.622181 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -381.846224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101256 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.121 local terms energy: -120.082152 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.921 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -376.519463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.519463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.757979 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.017 local terms energy: -115.582756 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.572 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: 344 Temperature: 1.200000 Total energy: -338.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.953576 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.675 local terms energy: -101.306404 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -367.727035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.727035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.090333 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.146 local terms energy: -114.583179 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -33.747 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: 344 Temperature: 1.300000 Total energy: -351.354416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.354416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.145066 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.088 local terms energy: -97.499837 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -20.145 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -313.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.017410 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -92.746 Base-Backbone interact. energy: 1.173 local terms energy: -102.196055 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -423.255897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.255897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.461041 (E_RNA) where: Base-Base interactions energy: -285.477 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.025 local terms energy: -137.959407 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -399.483444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663476 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -111.941 Base-Backbone interact. energy: -2.089 local terms energy: -125.827066 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -395.418199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.418199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.684539 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -107.313 Base-Backbone interact. energy: -2.469 local terms energy: -129.131418 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -30.359 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -381.638448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859815 (E_RNA) where: Base-Base interactions energy: -262.186 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.094 local terms energy: -119.579480 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -385.958956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.958956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.068683 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.183 local terms energy: -130.168033 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -381.556354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.556354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744842 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.113 local terms energy: -123.913649 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -353.906428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.906428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.099126 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -99.267 Base-Backbone interact. energy: -1.221 local terms energy: -108.858917 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -361.996099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574841 (E_RNA) where: Base-Base interactions energy: -247.061 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.072 local terms energy: -115.441809 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -317.367943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.367943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872658 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.030 local terms energy: -103.364517 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -322.929513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.929513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452379 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.276 local terms energy: -102.694453 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -403.354119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.354119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.432716 (E_RNA) where: Base-Base interactions energy: -278.134 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.073 local terms energy: -125.224952 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.347 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -411.894976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.894976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.111436 (E_RNA) where: Base-Base interactions energy: -279.676 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.040 local terms energy: -132.395835 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.994 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -398.744981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133008 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.059 local terms energy: -124.935282 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -381.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.870086 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.265 local terms energy: -120.439894 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -383.546208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.546208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.632280 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.058 local terms energy: -125.508879 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -31.530 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -361.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.916776 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.145 local terms energy: -112.206189 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -371.315066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.315066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.410409 (E_RNA) where: Base-Base interactions energy: -248.749 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.382 local terms energy: -122.278630 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -28.751 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -356.025364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.025364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.218580 (E_RNA) where: Base-Base interactions energy: -240.730 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.181 local terms energy: -115.307678 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -331.951678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.951678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.356712 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -85.578 Base-Backbone interact. energy: 0.540 local terms energy: -101.868102 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -20.541 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -325.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.145657 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -98.513 Base-Backbone interact. energy: 0.712 local terms energy: -99.863558 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -410.038315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.038315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.160291 (E_RNA) where: Base-Base interactions energy: -270.635 where: short stacking energy: -112.993 Base-Backbone interact. energy: 0.032 local terms energy: -139.556954 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -408.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.068416 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.735 local terms energy: -123.935123 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -409.192955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.192955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.355599 (E_RNA) where: Base-Base interactions energy: -280.562 where: short stacking energy: -128.944 Base-Backbone interact. energy: 0.704 local terms energy: -129.496830 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -378.399129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.399129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596506 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.558 local terms energy: -113.886133 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -380.401293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.668961 (E_RNA) where: Base-Base interactions energy: -255.250 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.121 local terms energy: -125.297944 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -30.804 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: 347 Temperature: 1.150000 Total energy: -376.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.051225 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.239 local terms energy: -105.770259 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -356.736141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.136280 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.526 local terms energy: -106.785364 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -26.596 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: 347 Temperature: 1.250000 Total energy: -340.331320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.331320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.407569 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.545 local terms energy: -98.392529 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -26.465 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -326.948486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.948486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403100 (E_RNA) where: Base-Base interactions energy: -229.142 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.472 local terms energy: -97.789035 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -317.730047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631142 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.792 local terms energy: -99.919845 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -416.362284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.436717 (E_RNA) where: Base-Base interactions energy: -288.606 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.151 local terms energy: -127.679478 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -399.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.780160 (E_RNA) where: Base-Base interactions energy: -276.356 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.175 local terms energy: -123.249685 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -402.863778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.094943 (E_RNA) where: Base-Base interactions energy: -275.188 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.002 local terms energy: -127.904255 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.302 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -378.966727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.170462 (E_RNA) where: Base-Base interactions energy: -249.727 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.156 local terms energy: -129.287878 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -31.725 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -378.840932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120940 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -99.561 Base-Backbone interact. energy: 0.421 local terms energy: -117.461080 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -27.923 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -366.841523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875293 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.100 local terms energy: -113.965364 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -27.753 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -356.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997768 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.560 local terms energy: -108.560592 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -350.298806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.298806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594946 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -105.342 Base-Backbone interact. energy: 1.968 local terms energy: -110.071496 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -24.532 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -340.138722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.723049 (E_RNA) where: Base-Base interactions energy: -223.436 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.544 local terms energy: -116.742930 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -23.254 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -316.371311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.371311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.578116 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -95.551 Base-Backbone interact. energy: -0.448 local terms energy: -87.931268 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: 0.449 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -408.927849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.927849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.385036 (E_RNA) where: Base-Base interactions energy: -289.669 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.154 local terms energy: -119.561670 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.438 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -423.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628129 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.025 local terms energy: -136.207677 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -36.557 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -395.377935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.377935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.495857 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.038 local terms energy: -124.457045 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -388.861690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.143618 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.227 local terms energy: -131.568857 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -364.164862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.164862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262167 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.123 local terms energy: -120.359528 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -377.344073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.344073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.396574 (E_RNA) where: Base-Base interactions energy: -258.148 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.294 local terms energy: -118.955030 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -23.233 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -376.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.093985 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -106.879 Base-Backbone interact. energy: 2.029 local terms energy: -121.636990 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.228 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -343.273931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.273931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.811031 (E_RNA) where: Base-Base interactions energy: -229.708 where: short stacking energy: -108.087 Base-Backbone interact. energy: -0.351 local terms energy: -115.751982 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.485 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -333.409689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.409689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.238082 (E_RNA) where: Base-Base interactions energy: -226.568 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.481 local terms energy: -107.188392 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -331.005471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.303963 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.215 local terms energy: -104.267433 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -433.827179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.827179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.902769 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.002 local terms energy: -139.188763 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -400.820512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950520 (E_RNA) where: Base-Base interactions energy: -279.702 where: short stacking energy: -114.056 Base-Backbone interact. energy: 0.584 local terms energy: -121.833413 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -407.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.791918 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.281 local terms energy: -131.869132 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -30.700 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -404.218496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.218496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.561542 (E_RNA) where: Base-Base interactions energy: -278.128 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.079 local terms energy: -126.354619 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -381.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.652577 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -107.034 Base-Backbone interact. energy: 0.099 local terms energy: -121.075015 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -368.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742544 (E_RNA) where: Base-Base interactions energy: -260.919 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.264 local terms energy: -107.559338 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -376.981258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646583 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.517 local terms energy: -118.585789 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -348.858241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.390642 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.083 local terms energy: -110.046244 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -343.090484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.276580 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -98.554 Base-Backbone interact. energy: 0.719 local terms energy: -105.535655 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -307.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.961042 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -78.697 Base-Backbone interact. energy: -1.355 local terms energy: -98.517634 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -417.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.316519 (E_RNA) where: Base-Base interactions energy: -282.328 where: short stacking energy: -117.835 Base-Backbone interact. energy: 0.655 local terms energy: -135.643690 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.631 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -410.610432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.610432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.774411 (E_RNA) where: Base-Base interactions energy: -272.839 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.010 local terms energy: -137.925300 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -396.208677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.426288 (E_RNA) where: Base-Base interactions energy: -281.242 where: short stacking energy: -120.754 Base-Backbone interact. energy: -1.076 local terms energy: -114.108774 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -32.851 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -397.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.443828 (E_RNA) where: Base-Base interactions energy: -281.422 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.263 local terms energy: -116.758546 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -31.410 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -399.247538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.247538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.276814 (E_RNA) where: Base-Base interactions energy: -261.286 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.006 local terms energy: -137.984956 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.259 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -373.758211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.565152 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -106.561 Base-Backbone interact. energy: 1.990 local terms energy: -114.172615 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -353.357034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.357034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.494457 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.294 local terms energy: -113.170032 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -28.252 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -349.993395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.993395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.500543 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -86.534 Base-Backbone interact. energy: 1.996 local terms energy: -111.896400 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -26.125 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -318.459393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.459393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377460 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.456 local terms energy: -96.514261 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -17.982 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -307.749985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.749985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.886831 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.899 local terms energy: -83.105248 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -428.828035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.828035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910903 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -127.113 Base-Backbone interact. energy: 0.921 local terms energy: -127.769787 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -398.455900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587827 (E_RNA) where: Base-Base interactions energy: -274.595 where: short stacking energy: -122.058 Base-Backbone interact. energy: 0.059 local terms energy: -124.051429 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -35.648 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -435.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.452928 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.059 local terms energy: -127.085009 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 2.326 (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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -388.500765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.500765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.706264 (E_RNA) where: Base-Base interactions energy: -273.180 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.073 local terms energy: -115.452738 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -374.651644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.651644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.804094 (E_RNA) where: Base-Base interactions energy: -269.934 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.089 local terms energy: -104.780629 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -26.778 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: 352 Temperature: 1.150000 Total energy: -375.261030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.261030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.672309 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.146 local terms energy: -119.046592 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -351.300427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.300427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.420981 (E_RNA) where: Base-Base interactions energy: -241.972 where: short stacking energy: -88.309 Base-Backbone interact. energy: -1.143 local terms energy: -108.306640 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -357.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441877 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.321 local terms energy: -108.571363 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.661 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -339.743671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.072836 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -107.632 Base-Backbone interact. energy: -1.465 local terms energy: -118.487682 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 8.329 (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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -323.498961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743611 (E_RNA) where: Base-Base interactions energy: -241.399 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.161 local terms energy: -82.184292 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -19.281 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -420.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.240930 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.233 local terms energy: -128.231242 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -435.728518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.728518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.875832 (E_RNA) where: Base-Base interactions energy: -299.692 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.781 local terms energy: -136.402831 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -399.739550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.739550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.823987 (E_RNA) where: Base-Base interactions energy: -277.225 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.021 local terms energy: -122.577471 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.826 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -386.564275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.665408 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.007 local terms energy: -117.262052 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -376.864160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.864160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.104586 (E_RNA) where: Base-Base interactions energy: -267.031 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.045 local terms energy: -110.028562 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -369.023459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481450 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -110.042 Base-Backbone interact. energy: -0.108 local terms energy: -120.501470 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -362.873481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.873481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.993752 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.677 local terms energy: -105.192020 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -334.130177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.130177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.823467 (E_RNA) where: Base-Base interactions energy: -237.917 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.343 local terms energy: -96.563674 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -345.420175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.420175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684076 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.422 local terms energy: -96.166952 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -26.678 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -333.095257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.095257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885691 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -99.233 Base-Backbone interact. energy: 1.424 local terms energy: -93.233176 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.790 (S_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: 354 Temperature: 0.900000 Total energy: -423.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.118995 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.122 local terms energy: -125.060230 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 4.155 (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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -415.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100570 (E_RNA) where: Base-Base interactions energy: -279.846 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.082 local terms energy: -136.171859 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -401.470904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.470904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.561227 (E_RNA) where: Base-Base interactions energy: -268.533 where: short stacking energy: -118.172 Base-Backbone interact. energy: 0.050 local terms energy: -133.078702 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -384.075182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.374597 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -110.079 Base-Backbone interact. energy: 0.061 local terms energy: -114.362004 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -383.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470213 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.368 local terms energy: -124.150812 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -29.838 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: 354 Temperature: 1.150000 Total energy: -371.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183473 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.088 local terms energy: -114.153035 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -30.637 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -356.572084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762631 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -102.517 Base-Backbone interact. energy: -1.138 local terms energy: -112.829818 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -25.918 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: 354 Temperature: 1.250000 Total energy: -350.393163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.393163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.127449 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.239 local terms energy: -98.745452 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -340.631971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.884529 (E_RNA) where: Base-Base interactions energy: -238.871 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.176 local terms energy: -101.837489 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -331.758228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.758228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226630 (E_RNA) where: Base-Base interactions energy: -234.751 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.355 local terms energy: -97.119847 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -432.300679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.312302 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.280 local terms energy: -130.805001 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -412.530310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.530310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.574169 (E_RNA) where: Base-Base interactions energy: -280.362 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.033 local terms energy: -132.179006 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -36.500 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -394.230203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.682126 (E_RNA) where: Base-Base interactions energy: -274.033 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.097 local terms energy: -120.552292 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -378.228032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.666575 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.122 local terms energy: -113.458889 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -370.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.245718 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.131 local terms energy: -109.123407 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -372.771236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877052 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -112.863 Base-Backbone interact. energy: 1.649 local terms energy: -109.054224 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -33.829 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -363.697091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.697091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.109065 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.242 local terms energy: -116.582896 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -358.516881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.516881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815461 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.091 local terms energy: -110.939403 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -345.524883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.567104 (E_RNA) where: Base-Base interactions energy: -240.549 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.406 local terms energy: -105.612322 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -332.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885778 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.591 local terms energy: -104.105839 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -29.092 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -416.632894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.632894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.757476 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.004 local terms energy: -130.108832 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -421.896901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.102969 (E_RNA) where: Base-Base interactions energy: -301.357 where: short stacking energy: -117.279 Base-Backbone interact. energy: 0.693 local terms energy: -122.438983 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -401.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.418901 (E_RNA) where: Base-Base interactions energy: -273.558 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.005 local terms energy: -127.855114 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -386.566329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660677 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.174 local terms energy: -114.916338 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -374.036191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.036191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227560 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.261 local terms energy: -121.270880 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -370.286270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527537 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -106.241 Base-Backbone interact. energy: 0.501 local terms energy: -118.336911 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -31.172 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -367.964362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.964362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187825 (E_RNA) where: Base-Base interactions energy: -243.209 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.223 local terms energy: -124.755283 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -30.148 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -354.939792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677384 (E_RNA) where: Base-Base interactions energy: -261.912 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.155 local terms energy: -94.609929 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 1.738 (S_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: 356 Temperature: 1.300000 Total energy: -348.842263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.842263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224027 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.918 local terms energy: -120.436540 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -332.471565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.471565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.941527 (E_RNA) where: Base-Base interactions energy: -222.216 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.939 local terms energy: -110.786160 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -417.813276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.895521 (E_RNA) where: Base-Base interactions energy: -280.535 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.011 local terms energy: -137.349237 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -425.071258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.071258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.970378 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.129 local terms energy: -135.845046 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -398.134925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.134925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.398736 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.082 local terms energy: -131.917474 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -393.141135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314992 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.590 local terms energy: -115.330288 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -359.903298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.903298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.062286 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.008 local terms energy: -117.088856 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -27.527 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: 357 Temperature: 1.150000 Total energy: -374.331211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.807574 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.052 local terms energy: -113.868712 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -357.834546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.834546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.901485 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.594 local terms energy: -109.853521 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -353.471160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.471160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.242666 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.195 local terms energy: -121.439280 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 2.772 (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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -346.811861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.811861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962043 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -93.423 Base-Backbone interact. energy: -1.085 local terms energy: -103.809684 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -327.187716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.641879 (E_RNA) where: Base-Base interactions energy: -229.486 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.279 local terms energy: -97.877135 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -23.213 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -429.293894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.293894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.741269 (E_RNA) where: Base-Base interactions energy: -285.640 where: short stacking energy: -124.744 Base-Backbone interact. energy: -1.289 local terms energy: -143.812616 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.674 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -402.845576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.845576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.173130 (E_RNA) where: Base-Base interactions energy: -265.906 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.001 local terms energy: -137.265775 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -399.980759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.980759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.984944 (E_RNA) where: Base-Base interactions energy: -276.344 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.634 local terms energy: -123.006474 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -32.322 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -396.198059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.198059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.355538 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.111 local terms energy: -132.160941 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.597 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -388.884316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.951578 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.131 local terms energy: -119.389570 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -33.976 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -351.324724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.324724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786268 (E_RNA) where: Base-Base interactions energy: -237.710 where: short stacking energy: -91.513 Base-Backbone interact. energy: 0.979 local terms energy: -115.055912 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -377.660235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.836341 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.970 local terms energy: -123.684921 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -353.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871011 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.127 local terms energy: -100.951616 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.220 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -358.833976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.833976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.195758 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.044 local terms energy: -108.538080 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -28.204 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -312.644921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.644921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505756 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.124 local terms energy: -104.655454 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -26.493 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -426.495325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.495325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.575563 (E_RNA) where: Base-Base interactions energy: -298.386 where: short stacking energy: -122.518 Base-Backbone interact. energy: -0.058 local terms energy: -130.131592 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.080 (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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -410.973153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.113975 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.002 local terms energy: -130.082181 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -397.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.273359 (E_RNA) where: Base-Base interactions energy: -272.852 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.219 local terms energy: -124.202487 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -34.703 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -384.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079281 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.076 local terms energy: -118.027725 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -31.473 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -390.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.507018 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.009 local terms energy: -126.103392 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -380.670640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.670640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.770585 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -120.181 Base-Backbone interact. energy: 0.445 local terms energy: -116.015286 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -32.236 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -354.872403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.872403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.321585 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.162 local terms energy: -108.597040 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -354.726804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.726804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.105360 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.770 local terms energy: -109.159609 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -26.865 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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -333.833965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.833965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907381 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.224 local terms energy: -99.756963 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -310.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.820407 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.750 local terms energy: -89.001433 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -406.349659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.654116 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.637 local terms energy: -122.847191 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -30.492 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: 360 Temperature: 0.950000 Total energy: -417.347235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.501222 (E_RNA) where: Base-Base interactions energy: -285.293 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.172 local terms energy: -132.035379 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.863 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: 360 Temperature: 1.000000 Total energy: -400.390138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.390138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.788803 (E_RNA) where: Base-Base interactions energy: -277.426 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.388 local terms energy: -122.975461 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -374.422284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.422284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821006 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.517 local terms energy: -116.155360 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -386.603022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.603022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.026084 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -111.321 Base-Backbone interact. energy: -0.121 local terms energy: -120.824852 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -31.534 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: 360 Temperature: 1.150000 Total energy: -390.385862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.531390 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.306 local terms energy: -124.252432 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -356.148194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.148194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409687 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.519 local terms energy: -114.454703 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -357.568391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915603 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.989 local terms energy: -112.086162 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -24.839 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -335.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.425962 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -102.562 Base-Backbone interact. energy: -0.139 local terms energy: -107.576920 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 1.819 (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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -331.988214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.988214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.198841 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.630 local terms energy: -95.669406 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.118 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -407.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.096451 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.146 local terms energy: -128.621688 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.084 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -400.908475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.188338 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.099 local terms energy: -130.106753 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -391.650178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.650178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963437 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.025 local terms energy: -125.751378 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -30.444 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -394.421620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.421620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.522640 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.313 local terms energy: -122.724206 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -368.385681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.385681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.100708 (E_RNA) where: Base-Base interactions energy: -246.078 where: short stacking energy: -100.927 Base-Backbone interact. energy: 0.565 local terms energy: -123.588118 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -29.598 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -378.604390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015702 (E_RNA) where: Base-Base interactions energy: -253.095 where: short stacking energy: -108.556 Base-Backbone interact. energy: -1.046 local terms energy: -124.874620 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -362.070717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.070717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422626 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.525 local terms energy: -116.395730 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -328.144395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.401035 (E_RNA) where: Base-Base interactions energy: -227.609 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.455 local terms energy: -100.337727 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -20.443 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -348.153383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510592 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -92.523 Base-Backbone interact. energy: 0.098 local terms energy: -115.630154 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -24.704 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -337.810300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.810300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.117954 (E_RNA) where: Base-Base interactions energy: -228.494 where: short stacking energy: -82.848 Base-Backbone interact. energy: 0.433 local terms energy: -110.056833 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -24.323 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -408.561049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.561049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.163407 (E_RNA) where: Base-Base interactions energy: -289.275 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.152 local terms energy: -119.736133 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -416.471189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.471189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.612031 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -126.992 Base-Backbone interact. energy: 3.388 local terms energy: -129.431221 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -32.140 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -395.229459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.229459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.292790 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.037 local terms energy: -122.242776 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.314 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -382.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764416 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -108.762 Base-Backbone interact. energy: -0.075 local terms energy: -121.076653 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -390.083358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229683 (E_RNA) where: Base-Base interactions energy: -274.700 where: short stacking energy: -125.423 Base-Backbone interact. energy: 0.938 local terms energy: -116.467761 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -31.853 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -379.132834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.647939 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.111 local terms energy: -118.054247 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -358.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.157178 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.067 local terms energy: -111.506654 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -27.960 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: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -317.519294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.519294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368965 (E_RNA) where: Base-Base interactions energy: -205.362 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.829 local terms energy: -112.177776 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -331.948482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.982838 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.233 local terms energy: -106.091587 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -26.797 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: 362 Temperature: 1.350000 Total energy: -342.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.872188 (E_RNA) where: Base-Base interactions energy: -223.039 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.024 local terms energy: -119.809087 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -32.573 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -417.355049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.355049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.838817 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -121.747 Base-Backbone interact. energy: 0.413 local terms energy: -132.265643 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -405.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.149610 (E_RNA) where: Base-Base interactions energy: -265.399 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.005 local terms energy: -139.746027 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.866 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -402.773765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.773765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060306 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -120.329 Base-Backbone interact. energy: 0.068 local terms energy: -130.850034 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -30.293 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -382.311156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.311156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.378437 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -106.262 Base-Backbone interact. energy: 0.309 local terms energy: -123.607198 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -368.973211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571191 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.153 local terms energy: -112.274682 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -367.915781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.915781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283448 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.083 local terms energy: -108.392837 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -30.141 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -359.438394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105069 (E_RNA) where: Base-Base interactions energy: -250.566 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.058 local terms energy: -109.481586 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -25.259 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -341.353850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.353850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.007519 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.449 local terms energy: -108.523481 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -326.017773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.017773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332200 (E_RNA) where: Base-Base interactions energy: -217.130 where: short stacking energy: -95.853 Base-Backbone interact. energy: -1.020 local terms energy: -109.182121 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -326.339644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.339644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.680762 (E_RNA) where: Base-Base interactions energy: -220.343 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.315 local terms energy: -106.022484 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -409.512350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.512350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.833473 (E_RNA) where: Base-Base interactions energy: -278.196 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.085 local terms energy: -131.552638 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -392.301364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.544295 (E_RNA) where: Base-Base interactions energy: -277.007 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.617 local terms energy: -115.920172 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 1.243 (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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -400.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.048396 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -112.512 Base-Backbone interact. energy: -0.915 local terms energy: -127.715441 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -400.246663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.499011 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.011 local terms energy: -129.784355 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -35.157 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -372.246128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.246128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306940 (E_RNA) where: Base-Base interactions energy: -261.507 where: short stacking energy: -111.689 Base-Backbone interact. energy: 1.446 local terms energy: -112.245711 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -32.543 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -368.400061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.595283 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.036 local terms energy: -124.657242 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -371.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362794 (E_RNA) where: Base-Base interactions energy: -243.191 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.123 local terms energy: -128.048226 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -33.375 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -346.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.181112 (E_RNA) where: Base-Base interactions energy: -240.544 where: short stacking energy: -92.744 Base-Backbone interact. energy: -0.441 local terms energy: -105.195674 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -333.023438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.210769 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -93.164 Base-Backbone interact. energy: 0.106 local terms energy: -110.165884 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 5.187 (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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -312.809611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.809611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.327114 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.150 local terms energy: -98.643828 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -425.326545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416311 (E_RNA) where: Base-Base interactions energy: -291.135 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.018 local terms energy: -134.263588 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -404.270731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.270731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370557 (E_RNA) where: Base-Base interactions energy: -275.972 where: short stacking energy: -115.325 Base-Backbone interact. energy: 2.121 local terms energy: -130.518969 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -31.314 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: 365 Temperature: 1.000000 Total energy: -380.012079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.159491 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.091 local terms energy: -120.584416 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -30.318 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -384.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.753763 (E_RNA) where: Base-Base interactions energy: -259.262 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.840 local terms energy: -124.651415 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -28.210 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -393.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003354 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.488 local terms energy: -121.955202 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -371.512268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477049 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.837 local terms energy: -106.665292 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -355.044831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.044831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685564 (E_RNA) where: Base-Base interactions energy: -250.254 where: short stacking energy: -104.205 Base-Backbone interact. energy: -1.208 local terms energy: -104.223958 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -27.115 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -367.883810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.052326 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.081 local terms energy: -116.571159 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -343.921696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.247845 (E_RNA) where: Base-Base interactions energy: -241.340 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.809 local terms energy: -102.099105 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -301.577058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.577058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526054 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.422 local terms energy: -99.233125 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.490 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -417.571862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.571862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.858469 (E_RNA) where: Base-Base interactions energy: -283.647 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.357 local terms energy: -133.854240 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.025 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -407.213017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.213017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260655 (E_RNA) where: Base-Base interactions energy: -273.124 where: short stacking energy: -122.668 Base-Backbone interact. energy: -0.115 local terms energy: -134.021870 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.725 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -385.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.363912 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.579 local terms energy: -126.154570 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -29.848 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -387.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.596252 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -101.254 Base-Backbone interact. energy: 0.957 local terms energy: -131.454160 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -28.890 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -382.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674907 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.159 local terms energy: -124.901731 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -30.760 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -382.338986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.533597 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.058 local terms energy: -115.860013 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -28.383 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -358.743942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.743942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138347 (E_RNA) where: Base-Base interactions energy: -245.010 where: short stacking energy: -102.675 Base-Backbone interact. energy: -1.235 local terms energy: -112.894204 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -350.568302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762890 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.091 local terms energy: -106.727344 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -337.298899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.298899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.715190 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.215 local terms energy: -111.094962 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -315.606506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.606506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.086310 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -88.649 Base-Backbone interact. energy: 1.985 local terms energy: -104.722036 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -430.003976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.003976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.313200 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.011 local terms energy: -138.042497 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -398.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.616202 (E_RNA) where: Base-Base interactions energy: -280.233 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.231 local terms energy: -118.152320 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -403.214706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.214706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.227231 (E_RNA) where: Base-Base interactions energy: -278.513 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.361 local terms energy: -124.353145 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -391.764970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.764970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.952173 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.106 local terms energy: -125.964709 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -378.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.760921 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.273 local terms energy: -128.593426 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -375.339845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.339845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573877 (E_RNA) where: Base-Base interactions energy: -253.096 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.273 local terms energy: -122.205366 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -361.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.295839 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.168 local terms energy: -116.239846 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -347.607974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.607974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463649 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -94.855 Base-Backbone interact. energy: -1.063 local terms energy: -112.030462 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -349.880967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191841 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.223 local terms energy: -109.422832 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.403 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -313.615199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.615199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.628284 (E_RNA) where: Base-Base interactions energy: -203.863 where: short stacking energy: -84.452 Base-Backbone interact. energy: 0.119 local terms energy: -113.883967 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -412.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.732722 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.116 local terms energy: -138.588488 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -33.628 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -403.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.222465 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.413 local terms energy: -120.890754 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -387.748768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939796 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.520 local terms energy: -123.913242 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -381.245435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.490868 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -117.775 Base-Backbone interact. energy: -1.335 local terms energy: -118.822186 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -383.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.048956 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.069 local terms energy: -127.663159 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -31.581 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -386.338857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.338857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712708 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -121.317 Base-Backbone interact. energy: 0.074 local terms energy: -121.986100 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -349.379593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.379593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.830639 (E_RNA) where: Base-Base interactions energy: -238.177 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.426 local terms energy: -111.227579 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -25.367 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -352.406931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.406931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905266 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.263 local terms energy: -102.100228 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -365.564168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.564168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.657085 (E_RNA) where: Base-Base interactions energy: -251.767 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.064 local terms energy: -113.826163 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -334.044314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129869 (E_RNA) where: Base-Base interactions energy: -230.047 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.287 local terms energy: -103.795831 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.510 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -411.565576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918732 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.703 local terms energy: -124.637460 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -35.436 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -391.614762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683883 (E_RNA) where: Base-Base interactions energy: -270.998 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.343 local terms energy: -120.342888 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -27.606 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -379.591009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.897541 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.203 local terms energy: -112.106107 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -389.808772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.808772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916494 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.437 local terms energy: -128.604562 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -32.726 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -386.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022862 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.284 local terms energy: -120.804384 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -336.803155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.803155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.861491 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.788 local terms energy: -114.773462 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -359.529058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.529058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.258723 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -107.480 Base-Backbone interact. energy: 0.988 local terms energy: -104.175236 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -357.267752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.332437 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.233 local terms energy: -108.448893 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -351.789215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861806 (E_RNA) where: Base-Base interactions energy: -254.478 where: short stacking energy: -103.984 Base-Backbone interact. energy: 0.436 local terms energy: -97.820137 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -337.604492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017125 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -96.014 Base-Backbone interact. energy: 0.959 local terms energy: -103.480154 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -418.989175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.989175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.405744 (E_RNA) where: Base-Base interactions energy: -286.166 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.079 local terms energy: -133.160698 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -388.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.706698 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.072 local terms energy: -122.158095 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -30.705 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -388.270044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.270044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.726493 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -119.483 Base-Backbone interact. energy: 1.182 local terms energy: -121.297076 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -28.664 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -378.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500466 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.447 local terms energy: -116.990155 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -351.045299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.045299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206738 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.487 local terms energy: -111.423737 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -368.882677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.882677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.262995 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.062 local terms energy: -115.958762 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -368.844588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.844588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277136 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.029 local terms energy: -120.108029 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.820 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -324.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786069 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -93.051 Base-Backbone interact. energy: 1.071 local terms energy: -96.314385 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -346.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438548 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.142 local terms energy: -96.791654 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -27.581 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -322.922684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.512716 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.103 local terms energy: -107.566645 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 4.590 (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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -415.744979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.744979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.935266 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.464 local terms energy: -126.043180 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -32.361 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -400.661867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.661867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690153 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.190 local terms energy: -139.841988 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -393.051167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.319990 (E_RNA) where: Base-Base interactions energy: -274.170 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.495 local terms energy: -118.654173 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -378.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969142 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.620 local terms energy: -119.048266 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -30.372 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: 371 Temperature: 1.100000 Total energy: -365.133499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.433921 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.288 local terms energy: -115.844995 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -383.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225281 (E_RNA) where: Base-Base interactions energy: -265.853 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.711 local terms energy: -117.661228 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -24.196 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -342.639177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.639177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863881 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.319 local terms energy: -108.488289 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -358.947913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.257597 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.094 local terms energy: -108.178881 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -330.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136529 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -98.061 Base-Backbone interact. energy: 0.161 local terms energy: -105.203781 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -23.898 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -307.926364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.926364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.656469 (E_RNA) where: Base-Base interactions energy: -207.252 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.575 local terms energy: -110.830236 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 10.730 (S_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: 372 Temperature: 0.900000 Total energy: -416.209002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.269878 (E_RNA) where: Base-Base interactions energy: -295.387 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.008 local terms energy: -120.875000 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.818 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: 372 Temperature: 0.950000 Total energy: -414.081949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.290850 (E_RNA) where: Base-Base interactions energy: -277.114 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.004 local terms energy: -137.172685 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -32.624 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -400.455769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.455769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.641304 (E_RNA) where: Base-Base interactions energy: -275.897 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.007 local terms energy: -124.736997 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -35.840 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: 372 Temperature: 1.050000 Total energy: -397.687335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.687335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145033 (E_RNA) where: Base-Base interactions energy: -273.313 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.798 local terms energy: -124.033501 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -28.694 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -373.254311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.568604 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.331 local terms energy: -111.646558 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -29.860 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -366.414572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.615047 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.135 local terms energy: -111.896892 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -356.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.131178 (E_RNA) where: Base-Base interactions energy: -249.340 where: short stacking energy: -97.979 Base-Backbone interact. energy: 0.077 local terms energy: -107.868443 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -25.141 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -348.634695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948630 (E_RNA) where: Base-Base interactions energy: -233.651 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.579 local terms energy: -114.718903 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -346.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.296430 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.045 local terms energy: -113.682110 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -329.489075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.489075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152201 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.097 local terms energy: -97.679423 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -417.164160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.250448 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.255 local terms energy: -135.501859 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -406.953356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.156081 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.021 local terms energy: -135.793147 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -404.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947214 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -123.365 Base-Backbone interact. energy: 1.030 local terms energy: -126.814754 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -34.216 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -392.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609580 (E_RNA) where: Base-Base interactions energy: -278.073 where: short stacking energy: -120.975 Base-Backbone interact. energy: 1.223 local terms energy: -115.759328 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -366.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.201315 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.193 local terms energy: -115.435059 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -29.437 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -358.477710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.477710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.662916 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.291 local terms energy: -114.227626 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -27.799 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -382.056687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064097 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -108.522 Base-Backbone interact. energy: 1.369 local terms energy: -118.903784 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -351.048986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.048986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.451897 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -105.811 Base-Backbone interact. energy: 1.066 local terms energy: -108.243558 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -318.545869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.545869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.046824 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.142 local terms energy: -102.987053 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -333.898386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.898386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.086617 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.479 local terms energy: -104.350656 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -29.019 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -416.995626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.995626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.335407 (E_RNA) where: Base-Base interactions energy: -281.730 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.001 local terms energy: -135.603820 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -402.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.760609 (E_RNA) where: Base-Base interactions energy: -276.000 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.027 local terms energy: -126.732932 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -401.100067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.100067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.225553 (E_RNA) where: Base-Base interactions energy: -284.799 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.161 local terms energy: -116.265229 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -35.366 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -391.387900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679305 (E_RNA) where: Base-Base interactions energy: -273.464 where: short stacking energy: -118.722 Base-Backbone interact. energy: -1.301 local terms energy: -116.914876 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -387.896808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921215 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -115.989 Base-Backbone interact. energy: 0.180 local terms energy: -116.559780 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -29.078 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -374.743340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.713203 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.106 local terms energy: -112.934201 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -355.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.145754 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -94.633 Base-Backbone interact. energy: -0.860 local terms energy: -105.626093 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -23.783 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -358.982349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.982349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256948 (E_RNA) where: Base-Base interactions energy: -247.496 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.026 local terms energy: -111.734480 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -30.118 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: 374 Temperature: 1.300000 Total energy: -348.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919774 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.121 local terms energy: -103.448245 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -351.706578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.706578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.088699 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.058 local terms energy: -96.833323 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -29.470 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -418.435300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.435300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.735105 (E_RNA) where: Base-Base interactions energy: -284.460 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.080 local terms energy: -134.195435 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -402.258166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.258166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.897946 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.065 local terms energy: -129.296718 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.636 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -401.880839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423085 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.950 local terms energy: -126.579796 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -34.224 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -392.925064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250919 (E_RNA) where: Base-Base interactions energy: -267.909 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.004 local terms energy: -125.337855 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -372.421317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.798460 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -106.479 Base-Backbone interact. energy: -1.102 local terms energy: -113.222590 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -26.078 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -365.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.466471 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.619 local terms energy: -105.764350 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -24.232 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -361.994979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.390674 (E_RNA) where: Base-Base interactions energy: -253.385 where: short stacking energy: -105.899 Base-Backbone interact. energy: 2.551 local terms energy: -111.556706 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -31.409 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -350.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442182 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.387 local terms energy: -100.051267 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -338.466638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.466638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.707174 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -91.101 Base-Backbone interact. energy: 0.022 local terms energy: -104.011840 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -323.470613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.470613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.783267 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.212 local terms energy: -99.639345 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -18.479 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -409.394308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.394308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.425460 (E_RNA) where: Base-Base interactions energy: -282.862 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.171 local terms energy: -126.391597 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -32.324 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -406.086167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.086167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.271195 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -117.947 Base-Backbone interact. energy: 0.552 local terms energy: -132.975174 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -391.281924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.281924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354096 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.052 local terms energy: -125.177504 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -392.856029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.107089 (E_RNA) where: Base-Base interactions energy: -281.341 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.430 local terms energy: -111.336233 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -368.516854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.948900 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -99.641 Base-Backbone interact. energy: -0.670 local terms energy: -124.884904 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -32.505 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -356.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.596337 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.080 local terms energy: -109.837407 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -338.694083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.694083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.998456 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -110.825 Base-Backbone interact. energy: 0.239 local terms energy: -106.768022 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 1.304 (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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -344.885245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.212786 (E_RNA) where: Base-Base interactions energy: -237.140 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.220 local terms energy: -107.853118 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -334.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.537262 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.271 local terms energy: -94.954857 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -21.654 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -334.691287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.881828 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.338 local terms energy: -108.503984 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -412.173839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.173839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.222591 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.807 local terms energy: -130.436803 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -32.500 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -403.227922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.609673 (E_RNA) where: Base-Base interactions energy: -285.631 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.053 local terms energy: -117.926193 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -398.799674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.799674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.043034 (E_RNA) where: Base-Base interactions energy: -276.615 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.088 local terms energy: -122.339762 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.084 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: 377 Temperature: 1.050000 Total energy: -386.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697637 (E_RNA) where: Base-Base interactions energy: -272.320 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.071 local terms energy: -114.306944 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.086 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: 377 Temperature: 1.100000 Total energy: -394.777260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.777260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.954432 (E_RNA) where: Base-Base interactions energy: -275.282 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.365 local terms energy: -119.306939 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -358.485348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.485348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.808348 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.297 local terms energy: -103.396623 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -340.268879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.268879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166736 (E_RNA) where: Base-Base interactions energy: -229.053 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.193 local terms energy: -113.919979 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 2.898 (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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -349.291089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.291089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.871600 (E_RNA) where: Base-Base interactions energy: -248.774 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.278 local terms energy: -100.819667 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -345.963576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.304480 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.487 local terms energy: -104.983555 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -321.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751840 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.348 local terms energy: -95.840813 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 1.328 (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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -417.152103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.152103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.208951 (E_RNA) where: Base-Base interactions energy: -278.163 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.429 local terms energy: -138.616254 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -416.248852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.248852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.255971 (E_RNA) where: Base-Base interactions energy: -276.787 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.179 local terms energy: -139.290424 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -398.453814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.453814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.580041 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -117.917 Base-Backbone interact. energy: 0.805 local terms energy: -127.671654 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -399.315796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.907063 (E_RNA) where: Base-Base interactions energy: -269.824 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.387 local terms energy: -129.695781 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -371.801639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090642 (E_RNA) where: Base-Base interactions energy: -258.232 where: short stacking energy: -107.776 Base-Backbone interact. energy: 2.292 local terms energy: -116.151260 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -374.006667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.006667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226092 (E_RNA) where: Base-Base interactions energy: -256.584 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.770 local terms energy: -116.871242 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -344.340028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.340028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.554029 (E_RNA) where: Base-Base interactions energy: -234.688 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.094 local terms energy: -109.772168 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -330.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.122683 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.266 local terms energy: -104.355164 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -338.320867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.320867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.604577 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.393 local terms energy: -101.873716 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -330.313297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.313297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654393 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.782 local terms energy: -100.643222 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -409.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.735260 (E_RNA) where: Base-Base interactions energy: -274.253 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.368 local terms energy: -135.113693 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.459 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -402.122025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.122025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.517842 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.012 local terms energy: -136.366328 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.727 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: 379 Temperature: 1.000000 Total energy: -406.342312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.342312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.647539 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.825 local terms energy: -128.316895 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -396.298140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.298140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582062 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -115.298 Base-Backbone interact. energy: -0.072 local terms energy: -121.892572 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -381.819038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.130056 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -101.629 Base-Backbone interact. energy: -0.183 local terms energy: -129.273617 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -29.061 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: 379 Temperature: 1.150000 Total energy: -375.959639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122854 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.036 local terms energy: -117.326872 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -364.264540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.412800 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.115 local terms energy: -116.311333 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -30.284 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -373.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911697 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.115 local terms energy: -119.152619 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -327.509345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.509345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.686277 (E_RNA) where: Base-Base interactions energy: -226.766 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.130 local terms energy: -105.789973 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -300.489460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.489460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856704 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.204 local terms energy: -86.087841 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -414.791389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.144589 (E_RNA) where: Base-Base interactions energy: -276.575 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.011 local terms energy: -138.558310 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -31.953 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -395.764740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.764740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893748 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.293 local terms energy: -127.837783 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -404.885476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.885476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.399277 (E_RNA) where: Base-Base interactions energy: -276.374 where: short stacking energy: -116.396 Base-Backbone interact. energy: -0.202 local terms energy: -128.823298 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -33.029 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -388.962636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196795 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -118.857 Base-Backbone interact. energy: 0.110 local terms energy: -128.044211 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -29.177 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -382.162852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.162852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458996 (E_RNA) where: Base-Base interactions energy: -259.552 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.125 local terms energy: -122.782277 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -371.012846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.012846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.077503 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -106.055 Base-Backbone interact. energy: -1.155 local terms energy: -118.579000 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -358.064234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.064234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.193994 (E_RNA) where: Base-Base interactions energy: -254.321 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.583 local terms energy: -103.290006 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -347.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.469298 (E_RNA) where: Base-Base interactions energy: -251.041 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.268 local terms energy: -96.160426 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -328.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463865 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -94.523 Base-Backbone interact. energy: 0.787 local terms energy: -112.128307 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 2.601 (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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -320.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.803086 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -102.336 Base-Backbone interact. energy: 0.349 local terms energy: -102.904672 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -409.753733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.753733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.026980 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.004 local terms energy: -128.763280 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -409.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.035307 (E_RNA) where: Base-Base interactions energy: -281.466 where: short stacking energy: -120.095 Base-Backbone interact. energy: 0.694 local terms energy: -129.262717 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -394.160016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383219 (E_RNA) where: Base-Base interactions energy: -266.122 where: short stacking energy: -112.091 Base-Backbone interact. energy: 0.138 local terms energy: -128.399200 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -402.428172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.428172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.473868 (E_RNA) where: Base-Base interactions energy: -281.109 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.608 local terms energy: -120.756992 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -33.656 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: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -376.366869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.366869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.542501 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.053 local terms energy: -117.466098 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -25.517 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -384.904207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.904207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251427 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.005 local terms energy: -113.778170 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -363.074246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.580924 (E_RNA) where: Base-Base interactions energy: -241.478 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.971 local terms energy: -121.131703 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -29.548 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -344.460448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862306 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.490 local terms energy: -100.603205 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -319.139140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.245510 (E_RNA) where: Base-Base interactions energy: -219.245 where: short stacking energy: -81.324 Base-Backbone interact. energy: -0.193 local terms energy: -103.807170 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -21.448 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -318.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.509734 (E_RNA) where: Base-Base interactions energy: -225.016 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.433 local terms energy: -93.060788 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -20.790 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -413.022499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.022499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371791 (E_RNA) where: Base-Base interactions energy: -267.367 where: short stacking energy: -129.730 Base-Backbone interact. energy: -0.001 local terms energy: -146.004187 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -406.621256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.895780 (E_RNA) where: Base-Base interactions energy: -280.905 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.533 local terms energy: -125.457757 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -404.997218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.997218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.267030 (E_RNA) where: Base-Base interactions energy: -280.165 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.077 local terms energy: -125.025355 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.312 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -367.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232717 (E_RNA) where: Base-Base interactions energy: -258.175 where: short stacking energy: -103.117 Base-Backbone interact. energy: -0.258 local terms energy: -108.800441 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -381.492784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.684192 (E_RNA) where: Base-Base interactions energy: -272.969 where: short stacking energy: -120.435 Base-Backbone interact. energy: 0.683 local terms energy: -109.397712 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -356.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.287784 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.026 local terms energy: -122.657118 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -27.433 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: 382 Temperature: 1.200000 Total energy: -376.361231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.630042 (E_RNA) where: Base-Base interactions energy: -260.420 where: short stacking energy: -117.214 Base-Backbone interact. energy: -1.105 local terms energy: -115.105861 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -333.736570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.736570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.006534 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.484 local terms energy: -94.298424 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -23.519 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -330.703815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340937 (E_RNA) where: Base-Base interactions energy: -238.621 where: short stacking energy: -81.599 Base-Backbone interact. energy: 1.503 local terms energy: -94.223278 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -318.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.727876 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.147 local terms energy: -101.141296 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -423.907345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.907345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022658 (E_RNA) where: Base-Base interactions energy: -293.014 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.011 local terms energy: -130.997458 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -34.432 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -409.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.999823 (E_RNA) where: Base-Base interactions energy: -281.166 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.047 local terms energy: -128.787048 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -31.760 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -388.928390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.928390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.997352 (E_RNA) where: Base-Base interactions energy: -264.651 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.135 local terms energy: -124.211321 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -30.910 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -386.538033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.689851 (E_RNA) where: Base-Base interactions energy: -255.887 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.100 local terms energy: -130.703025 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -28.749 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -361.486969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.885780 (E_RNA) where: Base-Base interactions energy: -245.369 where: short stacking energy: -108.202 Base-Backbone interact. energy: -1.217 local terms energy: -115.300252 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -373.350747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.350747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408455 (E_RNA) where: Base-Base interactions energy: -249.820 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.906 local terms energy: -122.681734 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.278 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -357.598968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.598968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.794560 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.163 local terms energy: -102.818598 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -26.980 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -350.508980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.969776 (E_RNA) where: Base-Base interactions energy: -254.329 where: short stacking energy: -101.597 Base-Backbone interact. energy: -0.710 local terms energy: -95.930545 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -19.196 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: 383 Temperature: 1.300000 Total energy: -338.268838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.268838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.423963 (E_RNA) where: Base-Base interactions energy: -237.881 where: short stacking energy: -94.481 Base-Backbone interact. energy: 0.641 local terms energy: -101.184147 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -312.399493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.896927 (E_RNA) where: Base-Base interactions energy: -216.018 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.085 local terms energy: -96.794031 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -414.110705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.110705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.276258 (E_RNA) where: Base-Base interactions energy: -293.446 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.017 local terms energy: -120.813559 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -413.102553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.152593 (E_RNA) where: Base-Base interactions energy: -280.145 where: short stacking energy: -118.884 Base-Backbone interact. energy: 0.312 local terms energy: -133.318734 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -393.131220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.131220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248021 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.014 local terms energy: -123.595710 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -31.745 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -383.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621094 (E_RNA) where: Base-Base interactions energy: -258.285 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.247 local terms energy: -125.088423 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -30.880 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -370.985106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.985106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.160987 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -113.150 Base-Backbone interact. energy: 0.142 local terms energy: -108.260241 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -28.438 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -364.823661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074118 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.763 local terms energy: -116.706211 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -331.335731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.335731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.454404 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.126 local terms energy: -108.014693 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -355.094885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.094885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.263740 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.212 local terms energy: -118.674569 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -333.879956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.879956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.692181 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.031 local terms energy: -103.680241 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -22.982 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -328.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786656 (E_RNA) where: Base-Base interactions energy: -228.394 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.218 local terms energy: -100.175402 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -24.276 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -416.554852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729308 (E_RNA) where: Base-Base interactions energy: -281.439 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.014 local terms energy: -135.276427 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -406.274850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.274850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.372966 (E_RNA) where: Base-Base interactions energy: -275.302 where: short stacking energy: -123.715 Base-Backbone interact. energy: 0.134 local terms energy: -131.205113 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -394.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.755388 (E_RNA) where: Base-Base interactions energy: -271.861 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.137 local terms energy: -122.757446 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -397.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.099754 (E_RNA) where: Base-Base interactions energy: -272.885 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.014 local terms energy: -125.201064 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -383.015594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127538 (E_RNA) where: Base-Base interactions energy: -258.373 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.131 local terms energy: -124.624090 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -353.619559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.619559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.663460 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -98.321 Base-Backbone interact. energy: 0.395 local terms energy: -111.126268 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -21.618 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -351.873828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.873828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.326718 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.314 local terms energy: -103.833697 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -355.023639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521240 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.172 local terms energy: -107.656798 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -355.993189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.993189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.240784 (E_RNA) where: Base-Base interactions energy: -236.614 where: short stacking energy: -89.702 Base-Backbone interact. energy: -1.297 local terms energy: -118.329357 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -317.870024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.867668 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.267 local terms energy: -107.161806 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -420.704398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.704398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.736854 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -132.050 Base-Backbone interact. energy: 0.587 local terms energy: -135.537135 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -396.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532947 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.020 local terms energy: -127.288147 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.728 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -390.556648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.556648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583945 (E_RNA) where: Base-Base interactions energy: -262.545 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.047 local terms energy: -127.991917 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -383.684453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.684453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.945916 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.059 local terms energy: -120.258551 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -371.234861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.234861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.358673 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.319 local terms energy: -121.501844 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -357.966188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.966188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.050038 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -102.620 Base-Backbone interact. energy: 0.031 local terms energy: -113.347851 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -28.037 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -336.861080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.861080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.031879 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.477 local terms energy: -108.903752 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -339.165673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.388005 (E_RNA) where: Base-Base interactions energy: -226.137 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.387 local terms energy: -114.863822 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -339.246503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.322749 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.563 local terms energy: -101.892096 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 1.076 (S_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: 386 Temperature: 1.350000 Total energy: -330.693931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931356 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -92.948 Base-Backbone interact. energy: -1.149 local terms energy: -91.091811 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -25.658 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: 387 Temperature: 0.900000 Total energy: -424.768687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.768687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.043039 (E_RNA) where: Base-Base interactions energy: -290.718 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.022 local terms energy: -134.303466 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -34.789 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: 387 Temperature: 0.950000 Total energy: -405.446267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.446267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.712274 (E_RNA) where: Base-Base interactions energy: -275.161 where: short stacking energy: -123.606 Base-Backbone interact. energy: 1.680 local terms energy: -132.230863 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -395.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197122 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.017 local terms energy: -127.085154 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -373.173935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.173935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249426 (E_RNA) where: Base-Base interactions energy: -252.766 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.013 local terms energy: -120.470368 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -28.187 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -384.538447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737248 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.248 local terms energy: -124.472316 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -31.141 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: 387 Temperature: 1.150000 Total energy: -366.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.797924 (E_RNA) where: Base-Base interactions energy: -246.347 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.330 local terms energy: -120.120553 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -30.275 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -360.891246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.923803 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -105.550 Base-Backbone interact. energy: 2.145 local terms energy: -111.035728 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -32.199 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -340.169876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.169876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.679646 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.107 local terms energy: -108.531814 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -337.779905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.307695 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.084 local terms energy: -92.965822 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -332.947322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.151989 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -92.890 Base-Backbone interact. energy: -1.421 local terms energy: -87.793247 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -409.693303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842387 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -115.205 Base-Backbone interact. energy: 1.889 local terms energy: -135.061012 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -407.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.342312 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.007 local terms energy: -137.683601 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -400.320800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.320800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.893094 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.032 local terms energy: -128.688168 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -375.389444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.436623 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.607 local terms energy: -119.770050 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -378.375343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.375343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639413 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.500 local terms energy: -118.741962 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -28.058 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -372.922304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.929153 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.297 local terms energy: -116.224063 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -32.098 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -361.227002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.227002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349937 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.216 local terms energy: -123.249821 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -27.028 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -349.338700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656116 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.597 local terms energy: -112.237212 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -325.361764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.361764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.768373 (E_RNA) where: Base-Base interactions energy: -222.067 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.023 local terms energy: -104.677965 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -35.656 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -325.526883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.526883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.107585 (E_RNA) where: Base-Base interactions energy: -223.871 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.161 local terms energy: -102.076163 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -412.055996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.055996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.143263 (E_RNA) where: Base-Base interactions energy: -283.486 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.056 local terms energy: -128.601541 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -405.460727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.747281 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.048 local terms energy: -125.373840 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -397.867437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.867437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.261107 (E_RNA) where: Base-Base interactions energy: -269.778 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.019 local terms energy: -128.463946 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -30.782 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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -377.127484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.127484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.515426 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -115.084 Base-Backbone interact. energy: 0.257 local terms energy: -124.397570 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.443 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -366.623335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.623335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172954 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.460 local terms energy: -118.233172 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -23.414 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -375.538816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.538816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.705350 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.295 local terms energy: -117.127400 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -32.351 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -354.180400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.180400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.288679 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -95.602 Base-Backbone interact. energy: 0.063 local terms energy: -113.974714 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -28.060 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -333.288215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.829124 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.305 local terms energy: -105.173487 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -24.321 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -339.428624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.708461 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -97.972 Base-Backbone interact. energy: 1.876 local terms energy: -99.258142 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -329.031472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.207856 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.068 local terms energy: -102.499957 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -23.413 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -408.232211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.790843 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.045 local terms energy: -127.251910 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.888 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -408.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673737 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.038 local terms energy: -135.518902 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -33.406 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -384.112304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.112304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526458 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.166 local terms energy: -130.978573 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.279 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -388.996788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.996788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.479620 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.136 local terms energy: -117.771894 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -27.909 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -372.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574354 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.051 local terms energy: -106.121053 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -31.932 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -358.843056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.843056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.387965 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.015 local terms energy: -114.319902 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -341.294850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.294850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860302 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.013 local terms energy: -111.662485 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -331.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977380 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.220 local terms energy: -104.157175 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -331.740317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.311212 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.383 local terms energy: -99.793116 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -316.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.518240 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -93.926 Base-Backbone interact. energy: 1.188 local terms energy: -98.189826 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 2.451 (S_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: 391 Temperature: 0.900000 Total energy: -411.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.275332 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.700 local terms energy: -138.337533 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -398.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039780 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.436 local terms energy: -132.196096 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -30.950 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -399.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.699546 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.401 local terms energy: -133.100959 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -380.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911920 (E_RNA) where: Base-Base interactions energy: -260.986 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.135 local terms energy: -119.791468 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -384.366504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.366504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467956 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.336 local terms energy: -121.532419 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -355.156359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.156359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.241303 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.360 local terms energy: -103.953209 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -352.436260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.436260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.460281 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -89.849 Base-Backbone interact. energy: -1.868 local terms energy: -109.898021 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.885 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -362.096503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.096503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.465700 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.015 local terms energy: -106.019463 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -30.673 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -350.303823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.303823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853850 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -104.517 Base-Backbone interact. energy: 0.072 local terms energy: -106.562092 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -26.890 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -312.314159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.969419 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -90.285 Base-Backbone interact. energy: 0.889 local terms energy: -90.252865 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -19.414 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -401.909798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.744166 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.745 local terms energy: -132.045392 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -420.112527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.112527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.265162 (E_RNA) where: Base-Base interactions energy: -289.751 where: short stacking energy: -125.530 Base-Backbone interact. energy: 0.669 local terms energy: -131.182357 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -394.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.867282 (E_RNA) where: Base-Base interactions energy: -272.302 where: short stacking energy: -112.077 Base-Backbone interact. energy: 1.558 local terms energy: -124.123789 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -373.915678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.915678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.447555 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.126 local terms energy: -129.756912 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -373.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284719 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.058 local terms energy: -120.175425 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -28.151 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -367.240816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.240816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.432297 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -103.276 Base-Backbone interact. energy: 1.590 local terms energy: -117.059837 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -26.583 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -351.516576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.516576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.705730 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.036 local terms energy: -111.522609 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -354.728121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.086541 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.673 local terms energy: -115.499245 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -328.768062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.768062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598525 (E_RNA) where: Base-Base interactions energy: -229.272 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.675 local terms energy: -100.652167 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -327.875509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.875509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031678 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.879 local terms energy: -93.268861 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -25.991 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -401.523200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.523200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385894 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.190 local terms energy: -136.161595 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -418.941719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.966000 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.987 local terms energy: -131.433102 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -421.500912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.500912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724952 (E_RNA) where: Base-Base interactions energy: -290.267 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.336 local terms energy: -131.121895 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -386.764860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102549 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.005 local terms energy: -132.887643 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -378.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.334729 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.019 local terms energy: -133.735944 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -25.758 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: 393 Temperature: 1.150000 Total energy: -378.820290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.147781 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.127 local terms energy: -125.444741 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -369.072010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.072010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.646096 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -111.196 Base-Backbone interact. energy: 0.247 local terms energy: -114.894938 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -33.524 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -350.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290005 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -99.949 Base-Backbone interact. energy: 1.403 local terms energy: -104.491542 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 1.221 (S_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: 393 Temperature: 1.300000 Total energy: -342.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.086403 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.302 local terms energy: -102.458785 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -23.915 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -330.360437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626889 (E_RNA) where: Base-Base interactions energy: -237.394 where: short stacking energy: -100.441 Base-Backbone interact. energy: 0.922 local terms energy: -95.154496 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -420.862002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.162953 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.766 local terms energy: -127.442928 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -391.487836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.487836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.538321 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.045 local terms energy: -127.382515 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -407.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.654286 (E_RNA) where: Base-Base interactions energy: -279.960 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.045 local terms energy: -127.648647 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -382.071935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186341 (E_RNA) where: Base-Base interactions energy: -258.182 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.025 local terms energy: -123.979824 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -30.568 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -368.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.801204 (E_RNA) where: Base-Base interactions energy: -246.838 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.303 local terms energy: -122.660391 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -366.397535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.397535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486866 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.120 local terms energy: -106.370637 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -348.894285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.894285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.404447 (E_RNA) where: Base-Base interactions energy: -234.332 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.184 local terms energy: -114.888277 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -26.587 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -323.371838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.162645 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -98.701 Base-Backbone interact. energy: 0.831 local terms energy: -95.665608 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -334.427349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.427349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793979 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.526 local terms energy: -94.276301 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -18.736 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -341.409084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.849962 (E_RNA) where: Base-Base interactions energy: -240.025 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.129 local terms energy: -101.696286 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -408.361188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.361188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.630436 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.128 local terms energy: -131.432015 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -407.809846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.809846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.988354 (E_RNA) where: Base-Base interactions energy: -274.080 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.228 local terms energy: -133.680418 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.712 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -387.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108696 (E_RNA) where: Base-Base interactions energy: -272.098 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.757 local terms energy: -115.253573 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -390.009087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262129 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.768 local terms energy: -118.656620 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -400.640844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.784844 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -106.207 Base-Backbone interact. energy: -1.163 local terms energy: -129.605149 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -368.589773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.589773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.709749 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.132 local terms energy: -118.274196 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -350.879719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406733 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.413 local terms energy: -111.563403 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -318.762521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.762521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714469 (E_RNA) where: Base-Base interactions energy: -206.409 where: short stacking energy: -85.702 Base-Backbone interact. energy: 0.688 local terms energy: -115.993346 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -318.264289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.264289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.429234 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -86.367 Base-Backbone interact. energy: 2.216 local terms energy: -85.512010 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -17.001 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -331.890572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.813841 (E_RNA) where: Base-Base interactions energy: -227.989 where: short stacking energy: -96.269 Base-Backbone interact. energy: 0.794 local terms energy: -105.619226 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -28.338 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -427.049391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.049391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.126004 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -124.369 Base-Backbone interact. energy: -0.366 local terms energy: -144.589795 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -409.150409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.150409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535722 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.610 local terms energy: -124.432928 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -405.167389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.167389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.204688 (E_RNA) where: Base-Base interactions energy: -281.708 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.105 local terms energy: -123.391004 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -372.272924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.045198 (E_RNA) where: Base-Base interactions energy: -253.888 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.528 local terms energy: -118.628835 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -28.464 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: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -374.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826751 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.018 local terms energy: -119.471688 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -29.079 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: 396 Temperature: 1.150000 Total energy: -371.158324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.158324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.412250 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -107.335 Base-Backbone interact. energy: 1.059 local terms energy: -107.433173 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -26.951 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -360.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.693402 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -109.394 Base-Backbone interact. energy: 1.381 local terms energy: -113.241871 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -356.131210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.131210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.368745 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.187 local terms energy: -108.379067 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -342.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259955 (E_RNA) where: Base-Base interactions energy: -239.848 where: short stacking energy: -93.679 Base-Backbone interact. energy: -0.140 local terms energy: -102.272386 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -334.261898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614342 (E_RNA) where: Base-Base interactions energy: -234.760 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.582 local terms energy: -99.271671 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -416.969339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.969339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.044771 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.016 local terms energy: -138.581206 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.310 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -405.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.845474 (E_RNA) where: Base-Base interactions energy: -268.829 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.463 local terms energy: -136.553453 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -418.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.986467 (E_RNA) where: Base-Base interactions energy: -283.757 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.098 local terms energy: -135.131239 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -385.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304961 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.047 local terms energy: -130.427335 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -358.461490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866775 (E_RNA) where: Base-Base interactions energy: -248.922 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.056 local terms energy: -109.888430 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -26.193 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -367.900504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362345 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.200 local terms energy: -106.303084 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -377.026914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.507885 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.071 local terms energy: -127.399872 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -28.464 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -331.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641766 (E_RNA) where: Base-Base interactions energy: -233.614 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.906 local terms energy: -98.122209 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -325.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350027 (E_RNA) where: Base-Base interactions energy: -212.065 where: short stacking energy: -90.532 Base-Backbone interact. energy: -1.143 local terms energy: -114.142306 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 1.801 (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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -338.077970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.077970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527326 (E_RNA) where: Base-Base interactions energy: -238.029 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.775 local terms energy: -99.722913 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -24.712 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -419.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.295511 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -126.483 Base-Backbone interact. energy: 0.685 local terms energy: -139.657265 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -31.088 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -421.065241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.065241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.469862 (E_RNA) where: Base-Base interactions energy: -284.993 where: short stacking energy: -137.075 Base-Backbone interact. energy: 0.798 local terms energy: -137.274520 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -396.660845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.660845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.825415 (E_RNA) where: Base-Base interactions energy: -275.138 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.329 local terms energy: -121.358130 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -404.371951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.371951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522851 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.047 local terms energy: -123.446916 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -386.853887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.194452 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -107.360 Base-Backbone interact. energy: 0.476 local terms energy: -126.308094 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -376.853463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.853463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029491 (E_RNA) where: Base-Base interactions energy: -256.514 where: short stacking energy: -113.333 Base-Backbone interact. energy: -0.629 local terms energy: -119.886696 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -372.200701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.200701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305926 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.492 local terms energy: -114.469544 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -26.640 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -357.231123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.337585 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.409 local terms energy: -104.557844 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -319.579069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.579069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.498202 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.162 local terms energy: -101.020804 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.518 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -350.397279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.397279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639465 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -101.010 Base-Backbone interact. energy: 0.852 local terms energy: -108.731065 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -421.979835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.979835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.216576 (E_RNA) where: Base-Base interactions energy: -292.744 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.132 local terms energy: -129.341107 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.473 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -413.489854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.541371 (E_RNA) where: Base-Base interactions energy: -282.812 where: short stacking energy: -123.824 Base-Backbone interact. energy: -0.065 local terms energy: -130.663991 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -412.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.152021 (E_RNA) where: Base-Base interactions energy: -279.268 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.120 local terms energy: -133.764093 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -396.001034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.050504 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.116 local terms energy: -126.086333 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -395.011112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.102394 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.005 local terms energy: -117.380090 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -385.135966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223696 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.223 local terms energy: -122.971185 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -371.083637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.220406 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.387 local terms energy: -119.651339 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.198 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -333.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.332675 (E_RNA) where: Base-Base interactions energy: -241.038 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.704 local terms energy: -92.591156 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -28.713 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -348.651602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.651602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071466 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -96.668 Base-Backbone interact. energy: 1.449 local terms energy: -111.009267 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -27.632 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -324.533218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.533218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591840 (E_RNA) where: Base-Base interactions energy: -230.697 where: short stacking energy: -101.129 Base-Backbone interact. energy: -0.479 local terms energy: -95.415918 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -16.718 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -413.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.110462 (E_RNA) where: Base-Base interactions energy: -275.973 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.830 local terms energy: -137.307099 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -412.159224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.445781 (E_RNA) where: Base-Base interactions energy: -287.337 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.005 local terms energy: -125.103776 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -419.894525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.007957 (E_RNA) where: Base-Base interactions energy: -286.304 where: short stacking energy: -127.549 Base-Backbone interact. energy: 2.258 local terms energy: -135.962137 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -35.776 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -391.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.187554 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -117.861 Base-Backbone interact. energy: 0.327 local terms energy: -117.123224 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -382.486057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.486057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532403 (E_RNA) where: Base-Base interactions energy: -271.179 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.180 local terms energy: -111.172900 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -28.639 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -391.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.255358 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.868 local terms energy: -124.994974 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -38.361 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: 400 Temperature: 1.200000 Total energy: -369.782145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.782145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909754 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -96.699 Base-Backbone interact. energy: -1.377 local terms energy: -111.821500 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -18.652 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -352.509428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.509428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.991457 (E_RNA) where: Base-Base interactions energy: -237.833 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.050 local terms energy: -115.107539 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -332.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995408 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -91.022 Base-Backbone interact. energy: 0.067 local terms energy: -100.790473 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -314.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749808 (E_RNA) where: Base-Base interactions energy: -216.136 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.639 local terms energy: -105.975411 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -411.240332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.240332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.352142 (E_RNA) where: Base-Base interactions energy: -281.525 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.235 local terms energy: -129.591864 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -413.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.450140 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.052 local terms energy: -138.440460 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -417.291161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.291161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.614251 (E_RNA) where: Base-Base interactions energy: -284.983 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.566 local terms energy: -132.065138 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -389.330012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.330012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.826249 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -127.191 Base-Backbone interact. energy: -0.391 local terms energy: -129.816534 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.585 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -380.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579313 (E_RNA) where: Base-Base interactions energy: -261.415 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.023 local terms energy: -119.141358 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -367.593146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.593146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.085408 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.186 local terms energy: -119.857769 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -363.608716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874357 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -105.311 Base-Backbone interact. energy: -1.710 local terms energy: -111.680015 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -32.117 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: 401 Temperature: 1.250000 Total energy: -339.823379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.823379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.576571 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.252 local terms energy: -109.445363 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -33.232 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -360.120389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.120389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.613415 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.450 local terms energy: -112.815271 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -32.145 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -320.042902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.042902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.530569 (E_RNA) where: Base-Base interactions energy: -223.168 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.202 local terms energy: -100.160752 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -424.487428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.487428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711181 (E_RNA) where: Base-Base interactions energy: -285.068 where: short stacking energy: -128.329 Base-Backbone interact. energy: 2.244 local terms energy: -141.887674 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -35.663 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -412.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.572767 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.098 local terms energy: -133.788678 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -35.452 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: 402 Temperature: 1.000000 Total energy: -397.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.281993 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.111 local terms energy: -115.107598 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -385.275681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.275681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403242 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -105.966 Base-Backbone interact. energy: -1.545 local terms energy: -125.408488 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -384.597862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737100 (E_RNA) where: Base-Base interactions energy: -270.916 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.586 local terms energy: -113.235963 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -367.862808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.862808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.003375 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.083 local terms energy: -111.416675 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -343.333119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.454039 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.782 local terms energy: -104.095418 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -355.570631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.570631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703625 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.180 local terms energy: -103.006278 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -360.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.043122 (E_RNA) where: Base-Base interactions energy: -257.428 where: short stacking energy: -110.830 Base-Backbone interact. energy: 0.774 local terms energy: -104.388717 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -30.435 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: 402 Temperature: 1.350000 Total energy: -318.562947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302109 (E_RNA) where: Base-Base interactions energy: -209.403 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.200 local terms energy: -110.699756 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -422.329596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.329596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.415073 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.183 local terms energy: -130.938684 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -421.346017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.373747 (E_RNA) where: Base-Base interactions energy: -297.639 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.041 local terms energy: -127.693320 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -402.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.832955 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.771 local terms energy: -122.087983 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -29.511 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -383.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.942067 (E_RNA) where: Base-Base interactions energy: -281.332 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.260 local terms energy: -102.349628 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -28.657 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -380.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.030515 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.388 local terms energy: -115.109799 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -33.229 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -360.843788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.890640 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -115.968 Base-Backbone interact. energy: 0.251 local terms energy: -121.101046 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -347.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.760513 (E_RNA) where: Base-Base interactions energy: -246.579 where: short stacking energy: -98.322 Base-Backbone interact. energy: -0.159 local terms energy: -101.022101 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -375.811313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.997077 (E_RNA) where: Base-Base interactions energy: -261.330 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.608 local terms energy: -114.059641 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -350.714558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.714558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.214663 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.070 local terms energy: -105.561017 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -308.772571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248746 (E_RNA) where: Base-Base interactions energy: -212.571 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.219 local terms energy: -96.458030 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -434.813226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.813226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.042169 (E_RNA) where: Base-Base interactions energy: -310.315 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.102 local terms energy: -128.625918 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -429.596827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.596827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786785 (E_RNA) where: Base-Base interactions energy: -289.174 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.005 local terms energy: -140.608531 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -402.498584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.729953 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -113.826 Base-Backbone interact. energy: 0.956 local terms energy: -134.712063 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -31.533 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -382.568953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.568953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.613825 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.020 local terms energy: -121.682769 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -376.400465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.400465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.654195 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -111.385 Base-Backbone interact. energy: 0.128 local terms energy: -123.595254 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -372.651156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.483928 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.008 local terms energy: -119.902496 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -366.847156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538315 (E_RNA) where: Base-Base interactions energy: -254.546 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.095 local terms energy: -112.898015 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -343.280702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900310 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -94.033 Base-Backbone interact. energy: 1.150 local terms energy: -115.207475 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -368.002416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.002416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184104 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.010 local terms energy: -113.971419 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -298.425649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.425649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.939569 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.202 local terms energy: -85.540351 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -437.583018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.583018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.029138 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.202 local terms energy: -129.908419 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.446 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -413.852025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.852025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.137617 (E_RNA) where: Base-Base interactions energy: -278.361 where: short stacking energy: -130.801 Base-Backbone interact. energy: 2.453 local terms energy: -138.230299 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -36.009 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: 405 Temperature: 1.000000 Total energy: -401.557940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.557940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.737602 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.126 local terms energy: -124.928630 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -31.360 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -383.123693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201547 (E_RNA) where: Base-Base interactions energy: -267.361 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.114 local terms energy: -115.726178 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.376 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -376.433827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.433827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.698580 (E_RNA) where: Base-Base interactions energy: -252.874 where: short stacking energy: -102.579 Base-Backbone interact. energy: 0.273 local terms energy: -124.097432 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -356.449839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.449839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.724034 (E_RNA) where: Base-Base interactions energy: -243.565 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.197 local terms energy: -112.962347 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -364.626891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.626891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.261343 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.537 local terms energy: -116.932896 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -343.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.451825 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -91.806 Base-Backbone interact. energy: -0.046 local terms energy: -105.603457 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -26.428 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -327.004879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.004879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.193143 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -86.982 Base-Backbone interact. energy: 0.452 local terms energy: -101.806972 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -24.774 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -329.567996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.573077 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.401 local terms energy: -111.384692 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 3.005 (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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -439.207770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.207770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370080 (E_RNA) where: Base-Base interactions energy: -302.583 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.058 local terms energy: -137.728941 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -406.240685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.240685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311545 (E_RNA) where: Base-Base interactions energy: -278.500 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.171 local terms energy: -127.640822 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -39.766 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -392.697069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.745995 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -111.151 Base-Backbone interact. energy: 0.603 local terms energy: -123.819169 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -33.662 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -386.569576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.721671 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -119.212 Base-Backbone interact. energy: 4.582 local terms energy: -127.787104 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -34.916 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -358.431496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854162 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.036 local terms energy: -111.928989 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -372.087994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.282387 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.111 local terms energy: -118.644153 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -362.819221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.056899 (E_RNA) where: Base-Base interactions energy: -255.987 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.073 local terms energy: -106.996202 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -24.432 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -345.328365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.398403 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.062 local terms energy: -108.367085 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -30.004 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -353.896743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.896743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.128012 (E_RNA) where: Base-Base interactions energy: -241.394 where: short stacking energy: -95.429 Base-Backbone interact. energy: 0.443 local terms energy: -113.177249 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -314.671296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.897228 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.164 local terms energy: -99.108380 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -436.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.821802 (E_RNA) where: Base-Base interactions energy: -307.050 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.637 local terms energy: -133.135070 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -405.297402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.297402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.397287 (E_RNA) where: Base-Base interactions energy: -285.428 where: short stacking energy: -125.614 Base-Backbone interact. energy: 2.078 local terms energy: -122.047608 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -31.842 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -402.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.113840 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.376 local terms energy: -122.226017 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -31.066 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -396.925318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.198154 (E_RNA) where: Base-Base interactions energy: -276.800 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.321 local terms energy: -120.076621 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -373.311869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.311869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711367 (E_RNA) where: Base-Base interactions energy: -242.196 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.268 local terms energy: -131.246893 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -374.487822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679521 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.016 local terms energy: -119.067490 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -358.004274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.004274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272818 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.100 local terms energy: -109.461649 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -348.371876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.371876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.374594 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.326 local terms energy: -113.710352 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -336.529186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.529186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293973 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.412 local terms energy: -108.582527 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -338.819150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.965768 (E_RNA) where: Base-Base interactions energy: -234.729 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.294 local terms energy: -103.942382 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -431.905075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.905075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821196 (E_RNA) where: Base-Base interactions energy: -295.072 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.122 local terms energy: -138.628005 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -416.617051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.780575 (E_RNA) where: Base-Base interactions energy: -278.948 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.006 local terms energy: -137.826943 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.502 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -409.563635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.563635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.644892 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.013 local terms energy: -132.072251 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -394.307921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824498 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.026 local terms energy: -129.793854 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -383.733020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.733020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.229546 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.008 local terms energy: -122.247060 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -381.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.103149 (E_RNA) where: Base-Base interactions energy: -275.262 where: short stacking energy: -108.780 Base-Backbone interact. energy: 1.226 local terms energy: -107.067183 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -370.327450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.573468 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.335 local terms energy: -112.745702 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -327.464011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.464011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.851087 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.477 local terms energy: -106.392575 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -345.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.416238 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.209 local terms energy: -102.345108 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -337.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.555522 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -100.198 Base-Backbone interact. energy: 2.419 local terms energy: -101.692536 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -431.722359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.829662 (E_RNA) where: Base-Base interactions energy: -303.342 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.011 local terms energy: -129.476855 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -414.369622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.369622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.558364 (E_RNA) where: Base-Base interactions energy: -284.447 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.498 local terms energy: -129.613165 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -390.205007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875273 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.093 local terms energy: -135.292746 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.619 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -385.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968221 (E_RNA) where: Base-Base interactions energy: -259.407 where: short stacking energy: -112.547 Base-Backbone interact. energy: 1.138 local terms energy: -127.699428 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -386.502886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.901133 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -106.781 Base-Backbone interact. energy: 0.480 local terms energy: -122.000511 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -370.111385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.111385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.268621 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.258 local terms energy: -119.795569 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -29.375 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -375.487200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.487200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.229104 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.121 local terms energy: -121.303908 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -352.304919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.304919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484980 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.330 local terms energy: -112.968690 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -29.386 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -320.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506505 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.305 local terms energy: -115.458837 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -306.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595422 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.530 local terms energy: -101.897498 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -409.812746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.812746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.981133 (E_RNA) where: Base-Base interactions energy: -284.077 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.107 local terms energy: -125.797510 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -422.699463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.699463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.882375 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.091 local terms energy: -126.610905 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -406.958461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.958461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.094188 (E_RNA) where: Base-Base interactions energy: -271.398 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.004 local terms energy: -135.691905 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -35.196 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: 410 Temperature: 1.050000 Total energy: -397.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.241493 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.047 local terms energy: -129.898587 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -36.107 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -368.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138981 (E_RNA) where: Base-Base interactions energy: -252.321 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.164 local terms energy: -116.653123 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -31.435 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -387.755941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.755941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117502 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.141 local terms energy: -114.384800 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -26.182 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -363.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.161347 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.286 local terms energy: -120.311752 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -358.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.915784 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.338 local terms energy: -95.264926 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -302.907802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.907802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577383 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.201 local terms energy: -92.934140 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -314.460625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.460625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580561 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.481 local terms energy: -103.713414 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -413.865716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.865716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.016490 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -130.321 Base-Backbone interact. energy: 0.051 local terms energy: -126.676672 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.112 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -416.872263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.704376 (E_RNA) where: Base-Base interactions energy: -297.384 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.302 local terms energy: -122.018522 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 2.832 (S_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: 411 Temperature: 1.000000 Total energy: -396.712091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.712091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.876608 (E_RNA) where: Base-Base interactions energy: -275.912 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.088 local terms energy: -120.876479 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -392.932986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.210808 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.051 local terms energy: -135.896288 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -380.409592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.409592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.515860 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.096 local terms energy: -120.019930 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -28.860 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -364.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.314267 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.149 local terms energy: -116.375371 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.022 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -373.858992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.858992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960558 (E_RNA) where: Base-Base interactions energy: -255.038 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.025 local terms energy: -118.896976 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -26.701 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -325.779748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.779748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601607 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -101.972 Base-Backbone interact. energy: 0.022 local terms energy: -105.748188 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.257 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -356.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630097 (E_RNA) where: Base-Base interactions energy: -239.722 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.117 local terms energy: -117.791375 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -332.389710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.997517 (E_RNA) where: Base-Base interactions energy: -231.080 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.178 local terms energy: -101.739481 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -22.539 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -419.474461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428060 (E_RNA) where: Base-Base interactions energy: -295.900 where: short stacking energy: -118.071 Base-Backbone interact. energy: 0.700 local terms energy: -125.227430 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -29.990 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -424.036546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.036546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.271828 (E_RNA) where: Base-Base interactions energy: -286.340 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.032 local terms energy: -137.899693 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -400.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674475 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.147 local terms energy: -137.511318 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -383.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255559 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.687 local terms energy: -120.225087 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -382.492744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.492744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790090 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.086 local terms energy: -126.366167 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -26.974 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: 412 Temperature: 1.150000 Total energy: -370.850305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.198419 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.204 local terms energy: -114.840821 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.899 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -374.642291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.642291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857460 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.295 local terms energy: -120.612288 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.607 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: 412 Temperature: 1.250000 Total energy: -350.132788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.132788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552736 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.127 local terms energy: -115.182819 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -329.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.812849 (E_RNA) where: Base-Base interactions energy: -221.204 where: short stacking energy: -85.769 Base-Backbone interact. energy: 1.000 local terms energy: -109.608548 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -330.214197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.017144 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -103.013 Base-Backbone interact. energy: 0.441 local terms energy: -100.131088 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.131 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -417.802701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.802701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272682 (E_RNA) where: Base-Base interactions energy: -289.664 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.093 local terms energy: -128.515682 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -35.283 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -414.031500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.031500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153396 (E_RNA) where: Base-Base interactions energy: -283.750 where: short stacking energy: -127.481 Base-Backbone interact. energy: -1.043 local terms energy: -129.360231 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.425 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -400.448259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.448259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609570 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -116.913 Base-Backbone interact. energy: 0.232 local terms energy: -128.841281 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -36.526 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -395.770900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.770900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.929519 (E_RNA) where: Base-Base interactions energy: -270.936 where: short stacking energy: -120.244 Base-Backbone interact. energy: 0.697 local terms energy: -125.690627 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -382.339762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.471594 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.277 local terms energy: -117.442820 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -373.802255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.802255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.967948 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -110.825 Base-Backbone interact. energy: 0.703 local terms energy: -118.901591 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -25.927 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -356.874534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.142811 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -98.776 Base-Backbone interact. energy: 0.674 local terms energy: -104.589447 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -23.735 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -353.147374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.147374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.179065 (E_RNA) where: Base-Base interactions energy: -254.991 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.289 local terms energy: -97.898618 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -26.054 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -327.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.294091 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -93.433 Base-Backbone interact. energy: 0.698 local terms energy: -96.735025 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -312.871870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.871870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971338 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.135 local terms energy: -111.248614 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -417.697829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.697829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.910662 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.005 local terms energy: -138.170679 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -414.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.723957 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.017 local terms energy: -127.735775 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -406.412943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.412943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680579 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.233 local terms energy: -130.353386 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -31.425 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -403.550315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.550315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.714349 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -123.595 Base-Backbone interact. energy: 1.152 local terms energy: -114.274601 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.846 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -394.240812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.240812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.382697 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -110.769 Base-Backbone interact. energy: -0.303 local terms energy: -123.373230 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.740 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: 414 Temperature: 1.150000 Total energy: -361.722234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.722234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085715 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.058 local terms energy: -114.178905 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -370.943008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.943008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.378811 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.117 local terms energy: -116.712878 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -347.819865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.819865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.974680 (E_RNA) where: Base-Base interactions energy: -238.021 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.457 local terms energy: -109.497184 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -314.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.183363 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -91.537 Base-Backbone interact. energy: -0.379 local terms energy: -108.395035 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 6.721 (S_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: 414 Temperature: 1.350000 Total energy: -336.269521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.269521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906403 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.517 local terms energy: -100.041057 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -419.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.517578 (E_RNA) where: Base-Base interactions energy: -281.755 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.242 local terms energy: -137.521506 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -406.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.722244 (E_RNA) where: Base-Base interactions energy: -290.918 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.670 local terms energy: -116.134105 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -397.204106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.204106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360042 (E_RNA) where: Base-Base interactions energy: -266.705 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.023 local terms energy: -130.631558 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -400.745057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.745057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.985070 (E_RNA) where: Base-Base interactions energy: -288.361 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.396 local terms energy: -112.228204 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -387.284578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345947 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.775 local terms energy: -116.630052 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -26.477 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -367.322791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.322791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.956625 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.859 local terms energy: -112.440679 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -365.229322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.229322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.892115 (E_RNA) where: Base-Base interactions energy: -242.769 where: short stacking energy: -100.067 Base-Backbone interact. energy: -1.387 local terms energy: -121.735787 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -25.390 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -357.099018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455053 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.889 local terms energy: -97.060350 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -327.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.525184 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.299 local terms energy: -97.964001 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -332.435749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.435749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535483 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -90.055 Base-Backbone interact. energy: 1.355 local terms energy: -100.716544 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 2.100 (S_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: 416 Temperature: 0.900000 Total energy: -412.473798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.473798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571215 (E_RNA) where: Base-Base interactions energy: -283.482 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.010 local terms energy: -129.079174 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -34.878 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: 416 Temperature: 0.950000 Total energy: -410.051011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.051011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.407341 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -119.087 Base-Backbone interact. energy: 0.870 local terms energy: -122.738055 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -29.280 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: 416 Temperature: 1.000000 Total energy: -396.347166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.347166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.431348 (E_RNA) where: Base-Base interactions energy: -284.147 where: short stacking energy: -116.728 Base-Backbone interact. energy: -1.222 local terms energy: -111.062234 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -29.296 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -402.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912012 (E_RNA) where: Base-Base interactions energy: -276.621 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.066 local terms energy: -126.224701 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -373.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196789 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.128 local terms energy: -120.865798 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -29.363 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -374.546697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315963 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -104.783 Base-Backbone interact. energy: 1.049 local terms energy: -110.757102 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -358.553247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.553247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.751281 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.052 local terms energy: -115.331166 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -370.389417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.611240 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.270 local terms energy: -113.019972 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -343.316958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.888080 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.232 local terms energy: -107.446930 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -315.740909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.740909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.188124 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -91.216 Base-Backbone interact. energy: 0.546 local terms energy: -91.270772 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -421.469217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.672632 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.029 local terms energy: -127.686396 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -411.926512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.926512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.440674 (E_RNA) where: Base-Base interactions energy: -285.795 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.399 local terms energy: -126.246090 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -396.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.300009 (E_RNA) where: Base-Base interactions energy: -274.544 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.088 local terms energy: -121.668236 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -395.606049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.738851 (E_RNA) where: Base-Base interactions energy: -277.419 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.006 local terms energy: -118.314167 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -364.615265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.763612 (E_RNA) where: Base-Base interactions energy: -245.191 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.560 local terms energy: -119.013076 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -28.695 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: 417 Temperature: 1.150000 Total energy: -376.514581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755590 (E_RNA) where: Base-Base interactions energy: -262.406 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.416 local terms energy: -116.933542 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -28.794 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -348.629070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403735 (E_RNA) where: Base-Base interactions energy: -251.224 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.232 local terms energy: -97.947764 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -29.354 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -361.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576236 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -94.358 Base-Backbone interact. energy: 0.937 local terms energy: -120.471104 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -325.962636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.962636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.573636 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -90.372 Base-Backbone interact. energy: 0.224 local terms energy: -98.632581 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -26.427 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -331.264820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.366017 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.160 local terms energy: -99.229222 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -414.542118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.542118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.700656 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.587 local terms energy: -126.287059 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.281 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -404.303708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.303708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.367396 (E_RNA) where: Base-Base interactions energy: -281.086 where: short stacking energy: -104.556 Base-Backbone interact. energy: 2.703 local terms energy: -125.984363 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -397.458388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.458388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512021 (E_RNA) where: Base-Base interactions energy: -273.805 where: short stacking energy: -122.437 Base-Backbone interact. energy: 0.277 local terms energy: -123.983998 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -33.407 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -384.698688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.698688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.005799 (E_RNA) where: Base-Base interactions energy: -271.503 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.206 local terms energy: -113.297043 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -32.832 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -381.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598283 (E_RNA) where: Base-Base interactions energy: -255.786 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.071 local terms energy: -125.741865 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -369.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125064 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -101.752 Base-Backbone interact. energy: 0.112 local terms energy: -122.364945 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -368.859841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.859841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.267706 (E_RNA) where: Base-Base interactions energy: -254.571 where: short stacking energy: -110.174 Base-Backbone interact. energy: 0.698 local terms energy: -115.395013 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -33.899 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -358.672016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.672016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.193955 (E_RNA) where: Base-Base interactions energy: -235.086 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.277 local terms energy: -123.831091 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -28.098 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -355.936166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.247841 (E_RNA) where: Base-Base interactions energy: -247.608 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.192 local terms energy: -108.446965 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.868 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -334.556703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792682 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.142 local terms energy: -102.623065 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -417.927545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.927545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.077107 (E_RNA) where: Base-Base interactions energy: -286.210 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.545 local terms energy: -131.322419 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -29.816 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -399.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.516155 (E_RNA) where: Base-Base interactions energy: -283.788 where: short stacking energy: -114.091 Base-Backbone interact. energy: -1.974 local terms energy: -113.753925 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -26.127 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -395.870156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.870156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.960650 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.245 local terms energy: -128.956615 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -388.314421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.369368 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.673 local terms energy: -121.278624 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.158 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -375.375538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.632877 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -112.076 Base-Backbone interact. energy: 0.031 local terms energy: -121.307047 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -370.946403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.946403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.121097 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.219 local terms energy: -113.934118 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -28.941 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -368.702837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705369 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.372 local terms energy: -115.270971 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -363.049113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.210360 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.192 local terms energy: -103.135541 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.292 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -364.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.290152 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.342 local terms energy: -112.539102 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -324.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.414211 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.174 local terms energy: -102.816837 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -418.548022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.622310 (E_RNA) where: Base-Base interactions energy: -287.615 where: short stacking energy: -115.472 Base-Backbone interact. energy: 0.712 local terms energy: -131.718717 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -29.377 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: 420 Temperature: 0.950000 Total energy: -401.424756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.495194 (E_RNA) where: Base-Base interactions energy: -266.270 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.140 local terms energy: -135.085469 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -406.088597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.088597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254400 (E_RNA) where: Base-Base interactions energy: -277.146 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.010 local terms energy: -129.099055 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -397.645231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.709256 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.236 local terms energy: -128.601956 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -33.679 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -387.360515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.360515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149939 (E_RNA) where: Base-Base interactions energy: -270.939 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.171 local terms energy: -117.039883 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -385.835836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.835836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.992770 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.291 local terms energy: -118.168446 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.187 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -345.397824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.180922 (E_RNA) where: Base-Base interactions energy: -235.110 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.116 local terms energy: -110.954685 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -357.141632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.141632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.164256 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -96.929 Base-Backbone interact. energy: 3.129 local terms energy: -106.411355 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.894 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -350.254604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.254604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.885538 (E_RNA) where: Base-Base interactions energy: -235.423 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.113 local terms energy: -115.349929 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -308.227884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.227884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.156239 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.049 local terms energy: -94.250980 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 2.928 (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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -421.719973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.719973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859588 (E_RNA) where: Base-Base interactions energy: -289.500 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.859 local terms energy: -131.500190 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -31.886 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -410.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.675329 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -129.304 Base-Backbone interact. energy: 0.208 local terms energy: -133.561424 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -33.118 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -399.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278804 (E_RNA) where: Base-Base interactions energy: -269.325 where: short stacking energy: -117.906 Base-Backbone interact. energy: 0.582 local terms energy: -130.536157 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.365 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -397.373707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.019189 (E_RNA) where: Base-Base interactions energy: -283.620 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.218 local terms energy: -115.181310 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -381.608887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.836011 (E_RNA) where: Base-Base interactions energy: -256.543 where: short stacking energy: -103.946 Base-Backbone interact. energy: -1.298 local terms energy: -123.994898 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -373.333136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611002 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.825 local terms energy: -119.540363 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -348.803655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.803655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.110495 (E_RNA) where: Base-Base interactions energy: -227.505 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.022 local terms energy: -121.583532 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -354.461316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.461316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.888448 (E_RNA) where: Base-Base interactions energy: -236.396 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.041 local terms energy: -118.452291 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -30.776 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -334.859543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.144993 (E_RNA) where: Base-Base interactions energy: -236.310 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.438 local terms energy: -98.396725 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.737 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -298.699477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.097712 (E_RNA) where: Base-Base interactions energy: -212.122 where: short stacking energy: -84.230 Base-Backbone interact. energy: -1.792 local terms energy: -91.183315 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -423.288464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.288464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.422054 (E_RNA) where: Base-Base interactions energy: -288.269 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.164 local terms energy: -134.989097 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -32.166 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -409.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.564011 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.143 local terms energy: -136.011845 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -34.291 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -416.049532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.049532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.359165 (E_RNA) where: Base-Base interactions energy: -281.210 where: short stacking energy: -111.794 Base-Backbone interact. energy: -1.762 local terms energy: -134.386643 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -386.360575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.360575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.963662 (E_RNA) where: Base-Base interactions energy: -260.935 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.953 local terms energy: -125.075754 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.838 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -370.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125081 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.015 local terms energy: -118.992980 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -29.309 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -362.465094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.465094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.589057 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.404 local terms energy: -115.996861 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -29.367 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: 422 Temperature: 1.200000 Total energy: -369.449871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.614446 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.137 local terms energy: -106.826130 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -29.605 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -341.273454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.273454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.086921 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.131 local terms energy: -107.872450 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -345.871619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162299 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -94.018 Base-Backbone interact. energy: -0.192 local terms energy: -102.267549 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -19.728 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -327.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576413 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.304 local terms energy: -99.714645 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -421.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.052908 (E_RNA) where: Base-Base interactions energy: -298.183 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.685 local terms energy: -123.185143 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -403.054242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.180581 (E_RNA) where: Base-Base interactions energy: -280.740 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.563 local terms energy: -121.878140 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -402.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188059 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.038 local terms energy: -120.345764 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.232 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -386.106585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.106585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.494176 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -110.082 Base-Backbone interact. energy: 0.555 local terms energy: -125.317859 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -32.733 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -368.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.981272 (E_RNA) where: Base-Base interactions energy: -249.338 where: short stacking energy: -95.687 Base-Backbone interact. energy: 0.197 local terms energy: -119.840820 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.569 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -370.385184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583291 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -97.974 Base-Backbone interact. energy: 0.223 local terms energy: -122.232890 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -354.769343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884599 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.078 local terms energy: -103.984735 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -331.140062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043261 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.104 local terms energy: -106.246680 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 5.903 (S_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: 423 Temperature: 1.300000 Total energy: -345.460573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.460573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.664010 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -94.789 Base-Backbone interact. energy: 1.235 local terms energy: -106.379652 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -321.084646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.084646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.789488 (E_RNA) where: Base-Base interactions energy: -219.508 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.929 local terms energy: -101.353111 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -20.255 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: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -421.243682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.243682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.283704 (E_RNA) where: Base-Base interactions energy: -291.378 where: short stacking energy: -115.839 Base-Backbone interact. energy: 2.960 local terms energy: -132.865403 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -411.389860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.389860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473692 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.022 local terms energy: -131.273671 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.030 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -400.773811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.773811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853010 (E_RNA) where: Base-Base interactions energy: -280.773 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.261 local terms energy: -119.819094 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -380.871145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.871145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.039324 (E_RNA) where: Base-Base interactions energy: -256.049 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.062 local terms energy: -124.928217 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -30.608 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -374.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655957 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -106.014 Base-Backbone interact. energy: 0.205 local terms energy: -122.413906 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -361.643387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.643387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.886436 (E_RNA) where: Base-Base interactions energy: -255.406 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.310 local terms energy: -106.169849 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -28.109 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -338.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418892 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.460 local terms energy: -116.226333 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -345.220753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.220753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.734253 (E_RNA) where: Base-Base interactions energy: -245.409 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.523 local terms energy: -99.801899 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -346.219698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.219698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.597121 (E_RNA) where: Base-Base interactions energy: -243.588 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.697 local terms energy: -102.312184 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -23.124 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: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -340.389215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.588504 (E_RNA) where: Base-Base interactions energy: -240.460 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.106 local terms energy: -100.022341 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -422.126517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.215411 (E_RNA) where: Base-Base interactions energy: -297.375 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.870 local terms energy: -123.970347 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -32.121 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -412.126237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.126237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.292585 (E_RNA) where: Base-Base interactions energy: -286.007 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.396 local terms energy: -125.889154 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -31.597 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -395.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936768 (E_RNA) where: Base-Base interactions energy: -276.042 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.796 local terms energy: -119.099132 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -394.156038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279941 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.023 local terms energy: -122.228553 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -32.229 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -386.385739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.556744 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -116.486 Base-Backbone interact. energy: -0.013 local terms energy: -129.021730 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -32.986 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -357.847895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.847895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450598 (E_RNA) where: Base-Base interactions energy: -240.478 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.087 local terms energy: -117.885232 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -28.159 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -357.983449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.432687 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.019 local terms energy: -113.608677 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -354.867417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.867417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.251257 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -105.543 Base-Backbone interact. energy: -1.242 local terms energy: -109.278763 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -337.873766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.873766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522665 (E_RNA) where: Base-Base interactions energy: -229.001 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.253 local terms energy: -109.267986 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -25.397 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: 425 Temperature: 1.350000 Total energy: -309.771172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.771172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.130712 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.191 local terms energy: -109.126909 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -417.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.195072 (E_RNA) where: Base-Base interactions energy: -294.316 where: short stacking energy: -117.077 Base-Backbone interact. energy: -1.633 local terms energy: -121.246064 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -32.158 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -406.757399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.186825 (E_RNA) where: Base-Base interactions energy: -288.581 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.841 local terms energy: -117.764293 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -398.851868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.851868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032368 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.072 local terms energy: -129.066841 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -30.932 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -401.058421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.058421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.237415 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.308 local terms energy: -128.368099 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -363.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.867653 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -105.359 Base-Backbone interact. energy: 0.898 local terms energy: -115.199521 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.119 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -368.312109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745439 (E_RNA) where: Base-Base interactions energy: -248.191 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.011 local terms energy: -120.543349 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.642 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -352.918739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.647744 (E_RNA) where: Base-Base interactions energy: -246.511 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.050 local terms energy: -107.086993 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -343.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.306545 (E_RNA) where: Base-Base interactions energy: -230.257 where: short stacking energy: -85.370 Base-Backbone interact. energy: -0.900 local terms energy: -113.149082 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -24.060 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -316.317321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.317321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.674254 (E_RNA) where: Base-Base interactions energy: -230.684 where: short stacking energy: -99.349 Base-Backbone interact. energy: 3.510 local terms energy: -90.499728 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -5.870 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -310.487870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.487870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153883 (E_RNA) where: Base-Base interactions energy: -211.275 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.141 local terms energy: -100.737686 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -21.644 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -408.917441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.917441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.105381 (E_RNA) where: Base-Base interactions energy: -279.533 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.221 local terms energy: -129.351361 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -408.717138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.717138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.839887 (E_RNA) where: Base-Base interactions energy: -282.145 where: short stacking energy: -110.352 Base-Backbone interact. energy: -1.712 local terms energy: -124.983732 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -393.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430818 (E_RNA) where: Base-Base interactions energy: -264.817 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.765 local terms energy: -127.848979 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.256 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -407.060896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.060896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.288603 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.172 local terms energy: -123.494751 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -357.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.230851 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -106.341 Base-Backbone interact. energy: 0.427 local terms energy: -111.370150 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -355.197628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.197628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513641 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.729 local terms energy: -112.923445 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 3.316 (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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -357.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601484 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.223 local terms energy: -110.636208 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -27.289 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -342.038276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.331694 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.178 local terms energy: -106.529956 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -30.506 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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -336.097391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.097391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.786451 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -103.887 Base-Backbone interact. energy: 0.947 local terms energy: -105.247735 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 2.689 (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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -329.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847386 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.906 local terms energy: -99.758098 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -411.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.319570 (E_RNA) where: Base-Base interactions energy: -282.727 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.079 local terms energy: -128.513143 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -30.963 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -414.178468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.178468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.223121 (E_RNA) where: Base-Base interactions energy: -293.014 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.126 local terms energy: -121.083320 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.819 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: 428 Temperature: 1.000000 Total energy: -401.065069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.065069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.201899 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.714 local terms energy: -124.538107 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -386.483784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833082 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.039 local terms energy: -118.568270 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -356.872189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.314838 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.025 local terms energy: -118.554743 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -25.248 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -381.205817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.499688 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -100.028 Base-Backbone interact. energy: 0.183 local terms energy: -127.049720 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -357.519500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709734 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.177 local terms energy: -120.888758 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -31.643 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -327.029243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.029243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.745530 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.156 local terms energy: -103.713697 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.378 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -330.843566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.843566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531454 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -91.742 Base-Backbone interact. energy: 0.654 local terms energy: -104.823371 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -312.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.548528 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.837 local terms energy: -91.159774 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -19.731 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -411.597464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.597464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684317 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.081 local terms energy: -128.437937 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -405.698713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.698713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.813117 (E_RNA) where: Base-Base interactions energy: -283.828 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.339 local terms energy: -121.645992 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -399.480871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.480871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.529158 (E_RNA) where: Base-Base interactions energy: -271.301 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.534 local terms energy: -127.694308 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -369.711121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025899 (E_RNA) where: Base-Base interactions energy: -246.954 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.445 local terms energy: -122.627710 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -29.500 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -393.046333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.545313 (E_RNA) where: Base-Base interactions energy: -264.451 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.176 local terms energy: -128.919099 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.496 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -367.310567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.310567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.523393 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.821 local terms energy: -114.425654 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -329.296442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.296442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.786184 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.358 local terms energy: -97.208372 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -329.638528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.638528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.083848 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -89.635 Base-Backbone interact. energy: 0.380 local terms energy: -95.990003 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -322.934712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.228386 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -86.741 Base-Backbone interact. energy: 0.092 local terms energy: -99.802484 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -331.396661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.090675 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.362 local terms energy: -107.132414 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -25.847 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -417.855806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.062363 (E_RNA) where: Base-Base interactions energy: -287.947 where: short stacking energy: -115.794 Base-Backbone interact. energy: -1.475 local terms energy: -128.639782 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -414.658440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.906139 (E_RNA) where: Base-Base interactions energy: -282.320 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.064 local terms energy: -132.522189 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -401.175249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.175249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.222623 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.870 local terms energy: -129.775012 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -371.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201894 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.090 local terms energy: -117.650180 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -382.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751630 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.725 local terms energy: -123.748303 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -378.141707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.141707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.790486 (E_RNA) where: Base-Base interactions energy: -260.680 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.419 local terms energy: -117.691276 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -28.321 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -360.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870004 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -107.176 Base-Backbone interact. energy: 0.195 local terms energy: -115.683537 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -346.277335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479138 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -99.816 Base-Backbone interact. energy: -0.031 local terms energy: -103.468613 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -352.973675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.973675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.163206 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -101.649 Base-Backbone interact. energy: 0.187 local terms energy: -106.871300 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -29.081 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -334.041327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.041327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207740 (E_RNA) where: Base-Base interactions energy: -233.815 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.180 local terms energy: -100.212605 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -23.476 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -415.050393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.050393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.128444 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.494 local terms energy: -128.353383 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -405.199844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.199844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910873 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.236 local terms energy: -127.096490 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -408.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.033277 (E_RNA) where: Base-Base interactions energy: -281.423 where: short stacking energy: -110.447 Base-Backbone interact. energy: 1.007 local terms energy: -128.617582 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -29.815 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: 431 Temperature: 1.050000 Total energy: -395.581022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.994491 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.147 local terms energy: -125.777800 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -362.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.257870 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.122 local terms energy: -118.500035 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -358.583676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.583676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860854 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.963 local terms energy: -115.747947 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -374.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.298493 (E_RNA) where: Base-Base interactions energy: -276.413 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.072 local terms energy: -97.812792 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -351.384180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.384180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.669625 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.080 local terms energy: -113.347221 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -26.966 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -346.803026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.803026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255936 (E_RNA) where: Base-Base interactions energy: -239.893 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.019 local terms energy: -107.343829 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -315.582969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.145470 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.259 local terms energy: -105.423276 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252842 (E_RNA) where: Base-Base interactions energy: -268.169 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.297 local terms energy: -124.786614 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -29.774 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: 432 Temperature: 0.950000 Total energy: -415.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.386428 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -120.560 Base-Backbone interact. energy: -1.371 local terms energy: -125.800795 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -30.099 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: 432 Temperature: 1.000000 Total energy: -424.563314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.563314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811647 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.143 local terms energy: -141.891276 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -32.207 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -379.206093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369843 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.216 local terms energy: -124.328644 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -30.675 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: 432 Temperature: 1.100000 Total energy: -373.412782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.412782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.887638 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.126 local terms energy: -118.874170 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -378.686928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.824443 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.445 local terms energy: -117.708150 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -376.980242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.259477 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.496 local terms energy: -102.207185 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -373.377544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.738418 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -112.895 Base-Backbone interact. energy: 0.007 local terms energy: -112.217151 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.784 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -357.123693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.123693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.178754 (E_RNA) where: Base-Base interactions energy: -247.593 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.142 local terms energy: -109.443940 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -321.266916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070349 (E_RNA) where: Base-Base interactions energy: -220.678 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.181 local terms energy: -101.210628 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.590 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -407.434991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.434991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.596556 (E_RNA) where: Base-Base interactions energy: -277.146 where: short stacking energy: -121.515 Base-Backbone interact. energy: 0.149 local terms energy: -130.599803 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -416.380217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.540476 (E_RNA) where: Base-Base interactions energy: -287.027 where: short stacking energy: -111.932 Base-Backbone interact. energy: 0.274 local terms energy: -129.787034 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -412.618460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.618460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.853657 (E_RNA) where: Base-Base interactions energy: -285.553 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.885 local terms energy: -126.414825 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -33.814 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -383.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.942425 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.786 local terms energy: -122.837912 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -367.256340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.763158 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.073 local terms energy: -113.928348 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -28.262 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -363.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.206089 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -100.328 Base-Backbone interact. energy: -0.731 local terms energy: -111.315333 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -30.634 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -360.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.588210 (E_RNA) where: Base-Base interactions energy: -251.477 where: short stacking energy: -107.904 Base-Backbone interact. energy: -2.562 local terms energy: -106.549134 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -347.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.491833 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -98.971 Base-Backbone interact. energy: 0.233 local terms energy: -114.031468 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -356.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.690344 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.126 local terms energy: -119.177021 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -26.987 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -321.514544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374023 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -95.486 Base-Backbone interact. energy: -0.036 local terms energy: -97.601297 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -408.216566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.216566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.556659 (E_RNA) where: Base-Base interactions energy: -281.561 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.512 local terms energy: -126.483275 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -33.702 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -406.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.905959 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.993 local terms energy: -122.601738 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -402.896218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.896218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.046367 (E_RNA) where: Base-Base interactions energy: -272.753 where: short stacking energy: -109.726 Base-Backbone interact. energy: 0.885 local terms energy: -131.177635 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.843 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: 434 Temperature: 1.050000 Total energy: -378.913081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.065613 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.071 local terms energy: -117.912615 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -373.070843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.683618 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.129 local terms energy: -108.499470 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -33.316 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -361.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.731237 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.151 local terms energy: -112.173729 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -370.062360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450051 (E_RNA) where: Base-Base interactions energy: -251.755 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.766 local terms energy: -117.929460 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -35.784 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -358.487852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.688717 (E_RNA) where: Base-Base interactions energy: -245.429 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.130 local terms energy: -113.129359 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -25.226 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -329.767626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.899975 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.079 local terms energy: -96.919666 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -328.259172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.352418 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.226 local terms energy: -104.527043 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 1.093 (S_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: 435 Temperature: 0.900000 Total energy: -412.945206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.945206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022831 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.187 local terms energy: -133.246846 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -30.457 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: 435 Temperature: 0.950000 Total energy: -392.895546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.266601 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.154 local terms energy: -122.400240 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.519 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: 435 Temperature: 1.000000 Total energy: -401.310147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.310147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508216 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.063 local terms energy: -130.322482 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -391.498482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.556066 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.105 local terms energy: -128.209806 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -29.883 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: 435 Temperature: 1.100000 Total energy: -385.481764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649337 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.005 local terms energy: -111.654831 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -375.270788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520147 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.128 local terms energy: -118.519762 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -30.775 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -351.158458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.158458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.555027 (E_RNA) where: Base-Base interactions energy: -238.055 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.254 local terms energy: -113.246474 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -23.112 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: 435 Temperature: 1.250000 Total energy: -338.156899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.156899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071879 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.282 local terms energy: -100.948508 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -335.340105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.566188 (E_RNA) where: Base-Base interactions energy: -239.294 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.114 local terms energy: -96.158472 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -27.535 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -318.885605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.885605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.027002 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -83.862 Base-Backbone interact. energy: -0.052 local terms energy: -105.803627 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -412.103971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.103971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457624 (E_RNA) where: Base-Base interactions energy: -285.357 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.014 local terms energy: -127.087284 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -401.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.465510 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.382 local terms energy: -125.191726 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.080 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: 436 Temperature: 1.000000 Total energy: -386.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.147284 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -111.068 Base-Backbone interact. energy: 0.190 local terms energy: -127.528488 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -383.453844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.634416 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.133 local terms energy: -130.047725 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -382.877452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.023542 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -116.879 Base-Backbone interact. energy: 0.013 local terms energy: -117.445148 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -27.889 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: 436 Temperature: 1.150000 Total energy: -388.811805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969829 (E_RNA) where: Base-Base interactions energy: -270.665 where: short stacking energy: -110.299 Base-Backbone interact. energy: 0.457 local terms energy: -118.761827 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.663 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -352.087024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.087024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.773986 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.132 local terms energy: -117.611541 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -355.781263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.942816 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -103.443 Base-Backbone interact. energy: 1.583 local terms energy: -102.719430 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -28.093 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -340.990643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392839 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -101.241 Base-Backbone interact. energy: 1.054 local terms energy: -102.374831 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -320.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.649889 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -86.552 Base-Backbone interact. energy: 0.635 local terms energy: -96.833238 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -23.301 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: 437 Temperature: 0.900000 Total energy: -416.645506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.860622 (E_RNA) where: Base-Base interactions energy: -280.116 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.007 local terms energy: -136.737109 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.728 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: 437 Temperature: 0.950000 Total energy: -401.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.523746 (E_RNA) where: Base-Base interactions energy: -271.436 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.113 local terms energy: -129.974154 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -32.705 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -386.920408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.176372 (E_RNA) where: Base-Base interactions energy: -260.957 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.270 local terms energy: -125.950061 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -31.727 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -397.943705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.943705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040426 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -114.657 Base-Backbone interact. energy: -1.083 local terms energy: -132.001539 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -35.576 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -376.038362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.038362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121605 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.151 local terms energy: -120.256016 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -377.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.667559 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.395 local terms energy: -126.761922 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.124 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -345.383337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.383337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.500822 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.746 local terms energy: -115.859077 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -355.951859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.951859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.117731 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.522 local terms energy: -108.051433 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -325.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.454712 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.070 local terms energy: -97.231501 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 2.329 (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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -312.494498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.384681 (E_RNA) where: Base-Base interactions energy: -219.614 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.114 local terms energy: -96.656650 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -398.411330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441328 (E_RNA) where: Base-Base interactions energy: -279.193 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.545 local terms energy: -118.702941 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -407.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294284 (E_RNA) where: Base-Base interactions energy: -284.282 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.027 local terms energy: -122.985601 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -394.937048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.155069 (E_RNA) where: Base-Base interactions energy: -271.761 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.108 local terms energy: -123.286431 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -30.140 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -374.039421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.321211 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.040 local terms energy: -111.685199 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -376.402660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.402660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928090 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.124 local terms energy: -109.851238 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -373.076165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.076165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.343278 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -106.654 Base-Backbone interact. energy: 1.055 local terms energy: -113.219243 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -344.297320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.493801 (E_RNA) where: Base-Base interactions energy: -243.425 where: short stacking energy: -92.583 Base-Backbone interact. energy: 0.799 local terms energy: -102.868343 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -338.806491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.806491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909199 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.322 local terms energy: -92.148287 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 1.103 (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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -321.619689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.619689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.078334 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -89.207 Base-Backbone interact. energy: 0.617 local terms energy: -89.352481 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -323.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916063 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.294 local terms energy: -93.906391 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -26.285 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -404.713202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.713202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.818953 (E_RNA) where: Base-Base interactions energy: -275.975 where: short stacking energy: -117.383 Base-Backbone interact. energy: 0.076 local terms energy: -128.920157 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -29.853 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -412.773786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.773786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.945842 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.035 local terms energy: -124.724143 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -407.529178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.529178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679575 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -111.617 Base-Backbone interact. energy: 2.024 local terms energy: -132.874813 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -31.486 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -397.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468988 (E_RNA) where: Base-Base interactions energy: -275.315 where: short stacking energy: -106.048 Base-Backbone interact. energy: 0.268 local terms energy: -122.421838 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -390.363331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.363331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479921 (E_RNA) where: Base-Base interactions energy: -268.307 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.130 local terms energy: -122.042827 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -355.568624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.665963 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -103.613 Base-Backbone interact. energy: 0.746 local terms energy: -112.743964 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -343.717823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.717823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.179230 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.396 local terms energy: -101.006246 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -359.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217228 (E_RNA) where: Base-Base interactions energy: -252.355 where: short stacking energy: -100.040 Base-Backbone interact. energy: 2.564 local terms energy: -109.426193 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -326.920045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.920045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043843 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.125 local terms energy: -97.017735 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -308.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.260447 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.175 local terms energy: -96.723472 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -20.422 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -410.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.801251 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.072 local terms energy: -138.870643 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -409.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613488 (E_RNA) where: Base-Base interactions energy: -281.856 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.572 local terms energy: -127.185209 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.986 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: 440 Temperature: 1.000000 Total energy: -402.163618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.163618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.213043 (E_RNA) where: Base-Base interactions energy: -278.220 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.326 local terms energy: -123.666309 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.061 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -390.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.548198 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.997 local terms energy: -123.405475 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -386.605454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.144214 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.216 local terms energy: -130.152661 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -30.776 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -344.374555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.010605 (E_RNA) where: Base-Base interactions energy: -231.516 where: short stacking energy: -107.125 Base-Backbone interact. energy: 0.767 local terms energy: -117.261603 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 3.636 (S_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: -379.714363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.714363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.851430 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -110.930 Base-Backbone interact. energy: 0.022 local terms energy: -126.224291 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -30.983 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -334.656895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.987739 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.577 local terms energy: -108.252692 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.413 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -313.985858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.985858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071016 (E_RNA) where: Base-Base interactions energy: -221.875 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.258 local terms energy: -94.937774 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -331.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.920892 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -102.896 Base-Backbone interact. energy: -0.454 local terms energy: -105.162884 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -25.932 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -411.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.171384 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.182 local terms energy: -135.222473 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -36.808 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -411.241205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.241205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.411328 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.570 local terms energy: -128.152240 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -396.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.932334 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.047 local terms energy: -124.266717 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.172 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -383.800079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939378 (E_RNA) where: Base-Base interactions energy: -266.876 where: short stacking energy: -96.302 Base-Backbone interact. energy: -1.668 local terms energy: -115.394912 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.863 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: 441 Temperature: 1.100000 Total energy: -380.071036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.071036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434167 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.011 local terms energy: -114.463880 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -366.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522893 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.365 local terms energy: -109.632589 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -346.585135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.358094 (E_RNA) where: Base-Base interactions energy: -233.461 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.663 local terms energy: -114.233218 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -360.277024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.277024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662157 (E_RNA) where: Base-Base interactions energy: -248.198 where: short stacking energy: -102.564 Base-Backbone interact. energy: 0.056 local terms energy: -112.520438 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -329.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.976702 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.338 local terms energy: -100.207875 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -330.207571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.207571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.325950 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.381 local terms energy: -106.263878 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -419.692881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.692881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.802025 (E_RNA) where: Base-Base interactions energy: -291.450 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.401 local terms energy: -127.950389 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -35.911 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -411.928548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.928548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.249184 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -131.361 Base-Backbone interact. energy: 1.121 local terms energy: -130.354563 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -34.794 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -400.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.385505 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -110.757 Base-Backbone interact. energy: -0.160 local terms energy: -126.749522 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -29.433 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -383.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582114 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -114.722 Base-Backbone interact. energy: -0.132 local terms energy: -120.225843 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -381.078044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.249115 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.245 local terms energy: -114.385447 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -375.791821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.217251 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.702 local terms energy: -121.845825 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -370.428447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.553032 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.363 local terms energy: -119.956290 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -342.007763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067405 (E_RNA) where: Base-Base interactions energy: -246.732 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.111 local terms energy: -95.224845 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -23.258 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -338.186046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856710 (E_RNA) where: Base-Base interactions energy: -232.804 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.266 local terms energy: -105.786685 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -317.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.451212 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.252 local terms energy: -108.432594 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -400.819741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.819741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.968282 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.946 local terms energy: -130.681944 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -27.882 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -406.919709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974210 (E_RNA) where: Base-Base interactions energy: -274.628 where: short stacking energy: -124.859 Base-Backbone interact. energy: -0.009 local terms energy: -132.337744 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -387.999366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212609 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.137 local terms energy: -121.403079 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -35.790 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: 443 Temperature: 1.050000 Total energy: -382.387154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.431593 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.159 local terms energy: -114.961089 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -393.802264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.802264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850205 (E_RNA) where: Base-Base interactions energy: -274.258 where: short stacking energy: -106.629 Base-Backbone interact. energy: -1.359 local terms energy: -118.233305 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -376.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.379854 (E_RNA) where: Base-Base interactions energy: -260.685 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.009 local terms energy: -115.685864 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -358.325839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.325839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.469922 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -104.063 Base-Backbone interact. energy: 0.999 local terms energy: -109.761148 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -25.481 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -366.977206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.977206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091889 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.247 local terms energy: -119.731228 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -26.778 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -341.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995343 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.981 local terms energy: -110.231918 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -339.049397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.387359 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.095 local terms energy: -112.646793 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -414.014244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.014244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.048062 (E_RNA) where: Base-Base interactions energy: -279.630 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.002 local terms energy: -134.416145 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -407.850616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.005990 (E_RNA) where: Base-Base interactions energy: -284.376 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.970 local terms energy: -122.659844 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -30.306 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: 444 Temperature: 1.000000 Total energy: -390.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.432065 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.004 local terms energy: -128.135397 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -32.146 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -390.682001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.682001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933093 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.099 local terms energy: -126.720648 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -386.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698717 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.297 local terms energy: -123.970546 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -29.471 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -378.153894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.153894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.243920 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -105.360 Base-Backbone interact. energy: 0.237 local terms energy: -117.725567 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -362.589783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.772777 (E_RNA) where: Base-Base interactions energy: -255.889 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.345 local terms energy: -106.538348 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -337.960176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.960176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.167444 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.270 local terms energy: -105.784136 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -337.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.271102 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.460 local terms energy: -104.971913 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -321.556197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.556197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.941074 (E_RNA) where: Base-Base interactions energy: -226.342 where: short stacking energy: -94.373 Base-Backbone interact. energy: 1.183 local terms energy: -96.782160 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -19.556 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -410.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.178716 (E_RNA) where: Base-Base interactions energy: -279.186 where: short stacking energy: -125.047 Base-Backbone interact. energy: -0.068 local terms energy: -130.924915 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -35.254 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: 445 Temperature: 0.950000 Total energy: -411.008078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.199581 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.435 local terms energy: -122.457739 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -396.311409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.311409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.331659 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.096 local terms energy: -133.877001 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -381.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779207 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.150 local terms energy: -117.954160 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -368.180925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.180925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536648 (E_RNA) where: Base-Base interactions energy: -249.683 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.536 local terms energy: -118.317146 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -372.784648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.922386 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.086 local terms energy: -122.692966 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -342.697096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.875272 (E_RNA) where: Base-Base interactions energy: -237.745 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.269 local terms energy: -105.860475 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 1.178 (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: 445 Temperature: 1.250000 Total energy: -340.900762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.380805 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.002 local terms energy: -104.662184 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -311.551534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.076280 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -91.365 Base-Backbone interact. energy: 0.692 local terms energy: -97.947172 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 2.525 (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: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -312.863877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.863877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.003788 (E_RNA) where: Base-Base interactions energy: -232.537 where: short stacking energy: -87.942 Base-Backbone interact. energy: 3.866 local terms energy: -84.332619 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -413.049666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.049666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.194139 (E_RNA) where: Base-Base interactions energy: -279.434 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.011 local terms energy: -133.748944 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -406.400936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.423812 (E_RNA) where: Base-Base interactions energy: -283.884 where: short stacking energy: -110.527 Base-Backbone interact. energy: 2.784 local terms energy: -125.322895 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -390.074867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176288 (E_RNA) where: Base-Base interactions energy: -268.733 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.112 local terms energy: -121.331408 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -376.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.985697 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -108.010 Base-Backbone interact. energy: -1.062 local terms energy: -128.964892 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -372.234684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332668 (E_RNA) where: Base-Base interactions energy: -253.404 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.196 local terms energy: -118.732507 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -28.136 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: 446 Temperature: 1.150000 Total energy: -357.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824380 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -96.382 Base-Backbone interact. energy: 1.500 local terms energy: -111.829219 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -360.729125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.729125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.128653 (E_RNA) where: Base-Base interactions energy: -245.632 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.118 local terms energy: -115.378229 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -29.037 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -345.536121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.536121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.315117 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.024 local terms energy: -107.522238 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -341.034794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.159909 (E_RNA) where: Base-Base interactions energy: -232.611 where: short stacking energy: -94.539 Base-Backbone interact. energy: 0.010 local terms energy: -108.559138 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -30.894 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -310.525557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.525557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.618364 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.270 local terms energy: -97.246142 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 2.093 (S_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: 447 Temperature: 0.900000 Total energy: -418.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161234 (E_RNA) where: Base-Base interactions energy: -290.162 where: short stacking energy: -131.677 Base-Backbone interact. energy: 0.179 local terms energy: -128.178407 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -36.667 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: 447 Temperature: 0.950000 Total energy: -404.578044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.578044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.672267 (E_RNA) where: Base-Base interactions energy: -287.551 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.250 local terms energy: -116.871273 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -391.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.570867 (E_RNA) where: Base-Base interactions energy: -268.428 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.686 local terms energy: -122.456817 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -26.470 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -386.769730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.025896 (E_RNA) where: Base-Base interactions energy: -260.279 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.358 local terms energy: -126.389066 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -374.804946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.804946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002900 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.226 local terms energy: -123.648384 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -370.036879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.036879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.594621 (E_RNA) where: Base-Base interactions energy: -252.325 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.133 local terms energy: -118.136297 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -365.447441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.447441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.806434 (E_RNA) where: Base-Base interactions energy: -252.728 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.145 local terms energy: -112.934222 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -31.174 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -355.370001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.370001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389330 (E_RNA) where: Base-Base interactions energy: -245.757 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.235 local terms energy: -111.396949 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 2.019 (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: 447 Temperature: 1.300000 Total energy: -323.667806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.667806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.128534 (E_RNA) where: Base-Base interactions energy: -234.231 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.309 local terms energy: -89.588334 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -328.808139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.808139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.904398 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.443 local terms energy: -92.813111 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -20.560 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -418.314938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.314938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.562148 (E_RNA) where: Base-Base interactions energy: -279.835 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.330 local terms energy: -138.396639 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -386.802568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.819873 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.849 local terms energy: -122.050113 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -30.460 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -381.240773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.240773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.321151 (E_RNA) where: Base-Base interactions energy: -255.423 where: short stacking energy: -98.265 Base-Backbone interact. energy: -0.099 local terms energy: -125.798610 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -388.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451389 (E_RNA) where: Base-Base interactions energy: -274.608 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.206 local terms energy: -113.637432 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -373.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.653423 (E_RNA) where: Base-Base interactions energy: -252.758 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.090 local terms energy: -120.805229 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -30.536 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: 448 Temperature: 1.150000 Total energy: -379.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210972 (E_RNA) where: Base-Base interactions energy: -261.215 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.005 local terms energy: -117.991439 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -33.855 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -363.577510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831339 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.510 local terms energy: -114.565881 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -32.050 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -360.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696547 (E_RNA) where: Base-Base interactions energy: -247.467 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.007 local terms energy: -113.222786 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -355.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895585 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.149 local terms energy: -106.756695 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -21.919 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: 448 Temperature: 1.350000 Total energy: -319.761715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.761715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.286656 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.693 local terms energy: -101.600241 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -425.185429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.185429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.227587 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.026 local terms energy: -139.796487 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -398.370593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.370593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798714 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.644 local terms energy: -135.268290 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.138 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -396.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.436411 (E_RNA) where: Base-Base interactions energy: -269.287 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.438 local terms energy: -126.711508 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -30.606 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -381.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879112 (E_RNA) where: Base-Base interactions energy: -265.351 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.466 local terms energy: -116.062466 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -379.674739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.893812 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.182 local terms energy: -121.027636 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -30.194 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -375.426146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718844 (E_RNA) where: Base-Base interactions energy: -274.704 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.323 local terms energy: -100.692234 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -356.304690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.304690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381553 (E_RNA) where: Base-Base interactions energy: -243.973 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.562 local terms energy: -111.846686 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -366.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707321 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -103.046 Base-Backbone interact. energy: 0.909 local terms energy: -114.565481 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -336.285599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.285599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.730390 (E_RNA) where: Base-Base interactions energy: -230.094 where: short stacking energy: -93.423 Base-Backbone interact. energy: -0.199 local terms energy: -106.437525 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -321.180890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.180890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.249394 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -74.808 Base-Backbone interact. energy: 0.922 local terms energy: -97.694636 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -14.044 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -430.467099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855392 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.050 local terms energy: -139.050762 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -413.255516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.477361 (E_RNA) where: Base-Base interactions energy: -276.113 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.188 local terms energy: -137.176416 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -36.179 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -413.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.644064 (E_RNA) where: Base-Base interactions energy: -290.286 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.655 local terms energy: -122.702703 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -387.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.839928 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -117.321 Base-Backbone interact. energy: 0.633 local terms energy: -116.925923 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -370.054747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.406425 (E_RNA) where: Base-Base interactions energy: -257.264 where: short stacking energy: -93.104 Base-Backbone interact. energy: 0.425 local terms energy: -113.567020 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -366.694002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887797 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.194 local terms energy: -110.700515 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -372.895782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.988519 (E_RNA) where: Base-Base interactions energy: -249.877 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.111 local terms energy: -123.000864 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -355.256122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.256122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.333679 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.303 local terms energy: -119.226134 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -343.547687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.547687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056827 (E_RNA) where: Base-Base interactions energy: -229.286 where: short stacking energy: -91.152 Base-Backbone interact. energy: 0.708 local terms energy: -115.478749 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.765 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -330.850360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.850360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.750246 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.149 local terms energy: -105.128158 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -427.301584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.301584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572682 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.055 local terms energy: -137.716647 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -415.240127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.240127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421474 (E_RNA) where: Base-Base interactions energy: -296.089 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.272 local terms energy: -119.060156 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -380.550058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199452 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.166 local terms energy: -117.954883 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -23.694 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -381.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.764897 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.117 local terms energy: -115.716215 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -383.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.421983 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.421 local terms energy: -122.412047 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -372.958571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.958571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.138032 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -117.176 Base-Backbone interact. energy: 0.125 local terms energy: -114.370685 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -357.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606590 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.033 local terms energy: -100.747208 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -328.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.092116 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.207 local terms energy: -102.311268 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -346.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488641 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -97.634 Base-Backbone interact. energy: -0.137 local terms energy: -108.616514 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -24.856 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -337.863995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.863995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.375978 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -93.661 Base-Backbone interact. energy: 3.485 local terms energy: -100.403487 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -419.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.537945 (E_RNA) where: Base-Base interactions energy: -300.984 where: short stacking energy: -110.207 Base-Backbone interact. energy: -3.332 local terms energy: -115.222047 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -411.357449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.357449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.522061 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.012 local terms energy: -129.659242 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.897 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.736699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428174 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -110.285 Base-Backbone interact. energy: -1.085 local terms energy: -116.672926 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 1.691 (S_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: 452 Temperature: 1.050000 Total energy: -382.042775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.042775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.278322 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.292 local terms energy: -122.474128 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -385.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.523285 (E_RNA) where: Base-Base interactions energy: -262.597 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.017 local terms energy: -122.909011 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -30.256 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -374.851783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189659 (E_RNA) where: Base-Base interactions energy: -267.171 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.730 local terms energy: -107.288569 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -29.055 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: 452 Temperature: 1.200000 Total energy: -369.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.657355 (E_RNA) where: Base-Base interactions energy: -254.154 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.253 local terms energy: -115.250590 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -347.836126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.836126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042688 (E_RNA) where: Base-Base interactions energy: -240.499 where: short stacking energy: -113.189 Base-Backbone interact. energy: 0.148 local terms energy: -110.690832 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -328.676912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.676912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856098 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -87.380 Base-Backbone interact. energy: -1.111 local terms energy: -109.148236 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -325.934658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.934658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484393 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.146 local terms energy: -93.781011 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -420.415699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.415699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681034 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -113.877 Base-Backbone interact. energy: 0.784 local terms energy: -125.955773 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -26.163 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: 453 Temperature: 0.950000 Total energy: -415.373444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.373444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.309264 (E_RNA) where: Base-Base interactions energy: -285.547 where: short stacking energy: -113.511 Base-Backbone interact. energy: -1.019 local terms energy: -130.743708 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -403.807009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.807009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.926267 (E_RNA) where: Base-Base interactions energy: -278.485 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.030 local terms energy: -125.410995 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -395.222901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.667009 (E_RNA) where: Base-Base interactions energy: -276.343 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.124 local terms energy: -119.200822 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -373.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995316 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -104.400 Base-Backbone interact. energy: -0.115 local terms energy: -125.112679 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -369.050781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.050781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.379894 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.067 local terms energy: -118.550751 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -348.140625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.140625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449891 (E_RNA) where: Base-Base interactions energy: -242.922 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.334 local terms energy: -105.194628 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -21.207 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -337.454667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.454667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.229013 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -106.039 Base-Backbone interact. energy: -0.219 local terms energy: -103.426791 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -321.177395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.177395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841042 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -95.973 Base-Backbone interact. energy: -1.130 local terms energy: -98.708370 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -333.371123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.371123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561732 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.026 local terms energy: -100.969511 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -425.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.118314 (E_RNA) where: Base-Base interactions energy: -295.701 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.165 local terms energy: -131.252780 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 1.928 (S_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: 454 Temperature: 0.950000 Total energy: -423.698976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.698976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.879119 (E_RNA) where: Base-Base interactions energy: -295.288 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.550 local terms energy: -128.041434 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -26.642 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: 454 Temperature: 1.000000 Total energy: -405.646086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.868889 (E_RNA) where: Base-Base interactions energy: -277.831 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.199 local terms energy: -127.838199 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -388.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711653 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -112.120 Base-Backbone interact. energy: -0.111 local terms energy: -128.395034 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -371.575618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.701088 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -103.210 Base-Backbone interact. energy: 0.539 local terms energy: -111.366011 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -22.904 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -380.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379833 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -101.932 Base-Backbone interact. energy: 0.557 local terms energy: -114.273383 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -347.625427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.625427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331289 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.396 local terms energy: -106.962836 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -327.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794363 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.847 local terms energy: -94.532452 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -315.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197768 (E_RNA) where: Base-Base interactions energy: -211.991 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.477 local terms energy: -104.729585 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -332.265706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.265706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.864001 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.301 local terms energy: -103.381204 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -30.424 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -421.042484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.042484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.991128 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.301 local terms energy: -134.447702 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -35.323 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -422.393300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.542346 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.083 local terms energy: -134.216592 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.187 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -399.137565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.137565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.434575 (E_RNA) where: Base-Base interactions energy: -276.123 where: short stacking energy: -107.710 Base-Backbone interact. energy: -1.071 local terms energy: -122.240432 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -30.527 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -386.445953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.736901 (E_RNA) where: Base-Base interactions energy: -262.095 where: short stacking energy: -117.777 Base-Backbone interact. energy: 1.695 local terms energy: -126.336240 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -377.526213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.526213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.727951 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -115.376 Base-Backbone interact. energy: 2.454 local terms energy: -120.596789 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -356.052283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.398213 (E_RNA) where: Base-Base interactions energy: -252.732 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.182 local terms energy: -106.484658 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -353.912711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.912711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.027075 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.222 local terms energy: -107.580486 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 1.114 (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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -363.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.546362 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.061 local terms energy: -109.514272 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -317.139749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.139749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.883132 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.325 local terms energy: -99.407738 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -341.794196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.794196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065902 (E_RNA) where: Base-Base interactions energy: -247.146 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.012 local terms energy: -94.908173 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -448.217405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.990628 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.008 local terms energy: -128.867978 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.773 (S_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: -413.477847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.938670 (E_RNA) where: Base-Base interactions energy: -275.161 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.014 local terms energy: -138.763697 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -37.107 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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -404.737877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.737877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.937863 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.318 local terms energy: -114.712115 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -32.092 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -391.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.630050 (E_RNA) where: Base-Base interactions energy: -270.871 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.113 local terms energy: -120.646173 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -33.228 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: 456 Temperature: 1.100000 Total energy: -388.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.696043 (E_RNA) where: Base-Base interactions energy: -274.553 where: short stacking energy: -103.865 Base-Backbone interact. energy: -1.679 local terms energy: -113.463083 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -371.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.667793 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.071 local terms energy: -115.456353 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -32.991 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -353.339016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.339016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673989 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -102.881 Base-Backbone interact. energy: -1.174 local terms energy: -116.934507 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 2.335 (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: 456 Temperature: 1.250000 Total energy: -344.800432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.800432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.250437 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.777 local terms energy: -101.479337 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -341.244222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.244222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.809783 (E_RNA) where: Base-Base interactions energy: -233.762 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.916 local terms energy: -107.131607 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -23.905 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -329.705995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.619287 (E_RNA) where: Base-Base interactions energy: -227.983 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.113 local terms energy: -105.523107 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -447.316365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.316365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.637310 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -124.111 Base-Backbone interact. energy: -0.286 local terms energy: -129.238337 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -36.076 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -410.154533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.154533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531364 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -122.768 Base-Backbone interact. energy: -1.016 local terms energy: -118.652660 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -33.023 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: 457 Temperature: 1.000000 Total energy: -410.034317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.034317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.589541 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.500 local terms energy: -125.790618 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -38.268 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -385.600004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.640690 (E_RNA) where: Base-Base interactions energy: -267.681 where: short stacking energy: -109.183 Base-Backbone interact. energy: -1.314 local terms energy: -117.645292 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -383.917059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.917059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410280 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -96.377 Base-Backbone interact. energy: 2.032 local terms energy: -113.719946 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -380.669686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.669686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802555 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -110.399 Base-Backbone interact. energy: -1.482 local terms energy: -113.023794 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -347.287405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.287405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.889365 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -94.577 Base-Backbone interact. energy: -1.778 local terms energy: -115.764788 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -359.318257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.318257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.886933 (E_RNA) where: Base-Base interactions energy: -244.094 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.188 local terms energy: -115.604926 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -355.190867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.190867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400332 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -94.826 Base-Backbone interact. energy: -1.079 local terms energy: -106.896944 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -24.694 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -320.377886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.377886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662688 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -84.405 Base-Backbone interact. energy: 0.014 local terms energy: -108.326525 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -430.875875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.875875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618704 (E_RNA) where: Base-Base interactions energy: -304.765 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.866 local terms energy: -125.987824 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -401.191683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.191683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.457506 (E_RNA) where: Base-Base interactions energy: -278.128 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.270 local terms energy: -123.059871 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -393.341741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404602 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.145 local terms energy: -128.994617 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -37.386 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -394.018557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112472 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.021 local terms energy: -127.222349 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -393.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215147 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -115.056 Base-Backbone interact. energy: -2.445 local terms energy: -121.890323 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -33.244 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -362.958328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.958328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.654405 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -104.859 Base-Backbone interact. energy: 0.700 local terms energy: -109.817003 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -361.572380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.572380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939617 (E_RNA) where: Base-Base interactions energy: -245.004 where: short stacking energy: -95.401 Base-Backbone interact. energy: 0.136 local terms energy: -117.070774 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -337.208989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.208989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.693648 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -93.832 Base-Backbone interact. energy: 0.798 local terms energy: -107.170735 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -311.129954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073414 (E_RNA) where: Base-Base interactions energy: -210.037 where: short stacking energy: -82.280 Base-Backbone interact. energy: 0.206 local terms energy: -104.241683 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 2.943 (S_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: 458 Temperature: 1.350000 Total energy: -334.847109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.847109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.412821 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.015 local terms energy: -114.092150 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -28.501 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -428.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.172453 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.835 local terms energy: -125.957329 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.942 (S_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: 459 Temperature: 0.950000 Total energy: -411.004197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925953 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -123.810 Base-Backbone interact. energy: 1.203 local terms energy: -122.309156 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -395.422989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492593 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.406 local terms energy: -118.410653 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -392.309735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520941 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.688 local terms energy: -119.816502 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -385.119224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.119224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.081453 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.858 local terms energy: -120.479658 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -366.859429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.859429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.368824 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.544 local terms energy: -104.813027 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -27.007 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -359.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.534691 (E_RNA) where: Base-Base interactions energy: -244.448 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.182 local terms energy: -114.904436 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -30.956 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -357.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.283302 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -100.266 Base-Backbone interact. energy: 0.809 local terms energy: -100.752644 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -318.687450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.687450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252474 (E_RNA) where: Base-Base interactions energy: -216.162 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.296 local terms energy: -106.794190 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 4.565 (S_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: 459 Temperature: 1.350000 Total energy: -333.219256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.219256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.300155 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.228 local terms energy: -97.955051 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 4.081 (S_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: -430.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.264003 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.206 local terms energy: -129.472099 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 1.344 (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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -397.007668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.007668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358013 (E_RNA) where: Base-Base interactions energy: -263.464 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.254 local terms energy: -135.640260 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 2.350 (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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -408.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.372055 (E_RNA) where: Base-Base interactions energy: -279.536 where: short stacking energy: -128.572 Base-Backbone interact. energy: 1.433 local terms energy: -130.268926 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -34.834 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -388.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790169 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -108.826 Base-Backbone interact. energy: -1.338 local terms energy: -123.252635 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.601 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -388.167941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759754 (E_RNA) where: Base-Base interactions energy: -265.711 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.612 local terms energy: -122.436657 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -29.531 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -362.648340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.648340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.806662 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.199 local terms energy: -114.474013 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -27.495 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -357.935702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.935702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.081944 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.131 local terms energy: -108.376840 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -360.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060296 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.105 local terms energy: -104.229326 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -329.203219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250338 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.171 local terms energy: -98.811333 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -329.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.821075 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -102.343 Base-Backbone interact. energy: -0.198 local terms energy: -98.879885 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -439.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.425956 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -113.400 Base-Backbone interact. energy: 0.678 local terms energy: -131.816769 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -401.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.384396 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.930 local terms energy: -132.770297 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -387.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.275824 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.269 local terms energy: -117.614815 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -392.312388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.791790 (E_RNA) where: Base-Base interactions energy: -280.540 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.657 local terms energy: -111.594262 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -29.638 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -375.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491643 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.194 local terms energy: -113.534776 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -24.369 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: 461 Temperature: 1.150000 Total energy: -379.806153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.174706 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -115.740 Base-Backbone interact. energy: -0.471 local terms energy: -113.365091 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -27.308 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -363.532125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.532125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786435 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -106.182 Base-Backbone interact. energy: 1.737 local terms energy: -117.647008 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -29.650 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: 461 Temperature: 1.250000 Total energy: -343.537849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.148007 (E_RNA) where: Base-Base interactions energy: -240.606 where: short stacking energy: -106.828 Base-Backbone interact. energy: 2.031 local terms energy: -106.573107 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -337.219566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.219566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.594028 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.097 local terms energy: -102.873979 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -331.212851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.212851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732132 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -98.712 Base-Backbone interact. energy: 0.847 local terms energy: -94.871934 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -23.247 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -430.819147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.819147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.788811 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.033 local terms energy: -126.192846 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.970 (S_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: 462 Temperature: 0.950000 Total energy: -406.264442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.264442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.281211 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -127.231 Base-Backbone interact. energy: 0.231 local terms energy: -131.541878 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -390.608322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898688 (E_RNA) where: Base-Base interactions energy: -269.413 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.815 local terms energy: -120.669860 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -33.526 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -391.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.054882 (E_RNA) where: Base-Base interactions energy: -266.404 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.635 local terms energy: -125.015886 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -380.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446621 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -102.175 Base-Backbone interact. energy: -0.300 local terms energy: -124.810503 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -387.061376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.061376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.222511 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.028 local terms energy: -121.044321 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -31.425 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: 462 Temperature: 1.200000 Total energy: -352.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.922648 (E_RNA) where: Base-Base interactions energy: -240.832 where: short stacking energy: -103.702 Base-Backbone interact. energy: -1.067 local terms energy: -112.023996 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 1.202 (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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -349.823467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.823467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.725655 (E_RNA) where: Base-Base interactions energy: -231.960 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.539 local terms energy: -118.227130 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -25.146 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -306.076707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.076707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.331832 (E_RNA) where: Base-Base interactions energy: -214.063 where: short stacking energy: -81.697 Base-Backbone interact. energy: -0.816 local terms energy: -95.452639 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -310.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775584 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.307 local terms energy: -94.097901 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -437.279049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271803 (E_RNA) where: Base-Base interactions energy: -308.833 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.026 local terms energy: -130.413562 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -402.068160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.068160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.615327 (E_RNA) where: Base-Base interactions energy: -283.392 where: short stacking energy: -118.639 Base-Backbone interact. energy: 0.335 local terms energy: -122.558530 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -383.744568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.744568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.031416 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -98.577 Base-Backbone interact. energy: 0.033 local terms energy: -130.281240 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.528 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: 463 Temperature: 1.050000 Total energy: -379.491281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.673881 (E_RNA) where: Base-Base interactions energy: -264.244 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.071 local terms energy: -115.359047 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -25.843 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -374.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444276 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -114.806 Base-Backbone interact. energy: -1.034 local terms energy: -112.235531 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -26.077 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -392.128274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.312313 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -118.016 Base-Backbone interact. energy: -1.589 local terms energy: -123.353204 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -33.037 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -349.865899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041056 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.927 local terms energy: -115.205747 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 2.175 (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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -364.012607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.012607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.219374 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -106.085 Base-Backbone interact. energy: -0.333 local terms energy: -102.565813 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -350.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652376 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -104.255 Base-Backbone interact. energy: 0.635 local terms energy: -97.512090 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -27.219 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -313.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.933590 (E_RNA) where: Base-Base interactions energy: -210.290 where: short stacking energy: -85.497 Base-Backbone interact. energy: 0.459 local terms energy: -106.102256 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 2.656 (S_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: 464 Temperature: 0.900000 Total energy: -437.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.070611 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.008 local terms energy: -139.482954 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 1.275 (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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -400.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.665262 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.181 local terms energy: -122.586177 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -387.408270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.408270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612318 (E_RNA) where: Base-Base interactions energy: -258.712 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.429 local terms energy: -128.471086 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -29.525 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: 464 Temperature: 1.050000 Total energy: -375.488876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.488876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809649 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.286 local terms energy: -112.209016 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -31.262 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: 464 Temperature: 1.100000 Total energy: -376.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.364465 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.281 local terms energy: -125.722051 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -30.815 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -366.218017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.218017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.756412 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.212 local terms energy: -113.581244 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -332.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376466 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.944 local terms energy: -100.039425 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -348.794090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.794090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322757 (E_RNA) where: Base-Base interactions energy: -232.563 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.328 local terms energy: -116.431473 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -26.232 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -339.819425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.819425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.245063 (E_RNA) where: Base-Base interactions energy: -234.478 where: short stacking energy: -101.241 Base-Backbone interact. energy: 0.577 local terms energy: -106.343323 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -345.800247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.800247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.118157 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.061 local terms energy: -108.645435 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -443.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268254 (E_RNA) where: Base-Base interactions energy: -307.506 where: short stacking energy: -115.872 Base-Backbone interact. energy: -0.075 local terms energy: -136.687792 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.988 (S_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: 465 Temperature: 0.950000 Total energy: -402.218572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.218572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891683 (E_RNA) where: Base-Base interactions energy: -278.027 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.464 local terms energy: -125.400076 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -394.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510071 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.905 local terms energy: -126.634433 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.172 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -385.810766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096541 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.820 local terms energy: -118.853014 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -387.308377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.468960 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.043 local terms energy: -121.118645 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -365.509762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.509762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543606 (E_RNA) where: Base-Base interactions energy: -257.516 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.398 local terms energy: -107.629545 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -28.808 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -324.182436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238671 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.465 local terms energy: -102.453766 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -341.269370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.269370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.723397 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -104.143 Base-Backbone interact. energy: -0.688 local terms energy: -106.101297 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -26.653 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -347.538164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.538164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.858466 (E_RNA) where: Base-Base interactions energy: -235.655 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.334 local terms energy: -111.869134 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -30.159 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -358.086102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.449199 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.434 local terms energy: -110.874285 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -396.983490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.983490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627290 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.461 local terms energy: -125.533198 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -415.378104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.378104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.881215 (E_RNA) where: Base-Base interactions energy: -298.899 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.068 local terms energy: -119.914156 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -400.702576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.702576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.913007 (E_RNA) where: Base-Base interactions energy: -275.319 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.406 local terms energy: -125.187630 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -391.537344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.537344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.582608 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.204 local terms energy: -129.617554 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -393.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.800680 (E_RNA) where: Base-Base interactions energy: -278.751 where: short stacking energy: -108.653 Base-Backbone interact. energy: 0.092 local terms energy: -115.141679 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -375.355373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.355373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.524337 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -107.454 Base-Backbone interact. energy: 0.555 local terms energy: -118.319542 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -33.425 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -334.394532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.394532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.145621 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.468 local terms energy: -113.885699 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 2.751 (S_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: 466 Temperature: 1.250000 Total energy: -326.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.994240 (E_RNA) where: Base-Base interactions energy: -219.877 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.138 local terms energy: -107.979232 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 1.328 (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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -327.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.048150 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -83.687 Base-Backbone interact. energy: -1.114 local terms energy: -112.830565 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -341.394009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.394009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451306 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.414 local terms energy: -106.908855 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -28.222 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -388.317216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352883 (E_RNA) where: Base-Base interactions energy: -262.770 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.604 local terms energy: -126.978695 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -411.531845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.550468 (E_RNA) where: Base-Base interactions energy: -275.436 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.433 local terms energy: -135.681383 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -410.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.514133 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.994 local terms energy: -125.863724 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -388.946756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090064 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -104.822 Base-Backbone interact. energy: -1.110 local terms energy: -115.393180 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -382.618912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.743565 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.004 local terms energy: -112.778733 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -32.725 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -392.077052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.357922 (E_RNA) where: Base-Base interactions energy: -262.944 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.746 local terms energy: -128.667849 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -358.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188064 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.198 local terms energy: -105.565767 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 1.931 (S_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: 467 Temperature: 1.250000 Total energy: -325.755643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.755643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.828139 (E_RNA) where: Base-Base interactions energy: -228.906 where: short stacking energy: -82.022 Base-Backbone interact. energy: 1.738 local terms energy: -98.660281 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -20.254 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -330.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.628574 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.139 local terms energy: -98.278930 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -336.171158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.171158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.358481 (E_RNA) where: Base-Base interactions energy: -233.335 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.411 local terms energy: -102.612509 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -412.366356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.366356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.519611 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.011 local terms energy: -135.803368 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -420.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.799700 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -121.850 Base-Backbone interact. energy: 0.666 local terms energy: -121.668981 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -397.888417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415438 (E_RNA) where: Base-Base interactions energy: -272.522 where: short stacking energy: -111.502 Base-Backbone interact. energy: 0.044 local terms energy: -125.937921 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -33.048 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -384.329631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.329631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431205 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.722 local terms energy: -105.509168 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -381.124450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217754 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.428 local terms energy: -124.642157 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.159 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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -389.419793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.419793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.538969 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -104.416 Base-Backbone interact. energy: 0.687 local terms energy: -115.059048 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -333.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042767 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.560 local terms energy: -107.476511 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -22.286 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -364.216562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.216562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.529568 (E_RNA) where: Base-Base interactions energy: -257.809 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.247 local terms energy: -107.473908 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -31.627 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -332.013725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.601075 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.736 local terms energy: -97.493779 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -325.122927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.377578 (E_RNA) where: Base-Base interactions energy: -221.911 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.108 local terms energy: -103.358396 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -416.445747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.445747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.144888 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -120.936 Base-Backbone interact. energy: 0.743 local terms energy: -135.152346 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -39.074 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -406.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.027613 (E_RNA) where: Base-Base interactions energy: -279.393 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.015 local terms energy: -127.620005 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -31.809 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: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -400.621478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.385962 (E_RNA) where: Base-Base interactions energy: -282.822 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.336 local terms energy: -119.227764 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 1.764 (S_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: 469 Temperature: 1.050000 Total energy: -377.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.082142 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.221 local terms energy: -123.115622 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -383.234228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.294097 (E_RNA) where: Base-Base interactions energy: -265.538 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.360 local terms energy: -117.395527 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -384.023070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.241148 (E_RNA) where: Base-Base interactions energy: -270.665 where: short stacking energy: -122.295 Base-Backbone interact. energy: -0.019 local terms energy: -113.557601 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -345.328712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.144425 (E_RNA) where: Base-Base interactions energy: -239.605 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.156 local terms energy: -114.382629 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -357.216633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.939963 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.159 local terms energy: -112.472957 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -29.534 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -333.965058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541873 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.268 local terms energy: -109.775612 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -332.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023195 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.584 local terms energy: -92.018502 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -420.063494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.063494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.931402 (E_RNA) where: Base-Base interactions energy: -300.510 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.106 local terms energy: -120.315298 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.467 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -414.370816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.527461 (E_RNA) where: Base-Base interactions energy: -282.900 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.024 local terms energy: -131.603590 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -395.191521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159156 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.506 local terms energy: -118.226805 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 1.968 (S_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: 470 Temperature: 1.050000 Total energy: -374.702283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.702283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575503 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -116.618 Base-Backbone interact. energy: -0.021 local terms energy: -120.677115 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 1.873 (S_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: 470 Temperature: 1.100000 Total energy: -396.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.323959 (E_RNA) where: Base-Base interactions energy: -271.237 where: short stacking energy: -120.517 Base-Backbone interact. energy: 3.106 local terms energy: -128.193586 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -366.894160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.070671 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -100.950 Base-Backbone interact. energy: -1.609 local terms energy: -115.037989 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -27.947 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -371.601459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.810629 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.826 local terms energy: -118.800683 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -28.879 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: 470 Temperature: 1.250000 Total energy: -346.889884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.889884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264534 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -87.337 Base-Backbone interact. energy: -1.077 local terms energy: -104.257079 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -25.659 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -344.093614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.093614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.568830 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.417 local terms energy: -108.211144 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -311.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.672841 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -84.405 Base-Backbone interact. energy: 1.397 local terms energy: -95.956447 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 3.922 (S_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: -431.629555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.629555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.308763 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -126.256 Base-Backbone interact. energy: -1.913 local terms energy: -136.256490 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 1.679 (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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -414.732849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.200993 (E_RNA) where: Base-Base interactions energy: -280.458 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.651 local terms energy: -136.092228 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -398.567698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590584 (E_RNA) where: Base-Base interactions energy: -276.035 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.609 local terms energy: -121.946431 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -370.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732639 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.045 local terms energy: -121.860749 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -380.049407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.322116 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.700 local terms energy: -112.358670 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -380.101078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.195628 (E_RNA) where: Base-Base interactions energy: -261.820 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.006 local terms energy: -118.369196 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -28.461 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: 471 Temperature: 1.200000 Total energy: -358.136370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.136370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.598748 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -107.167 Base-Backbone interact. energy: 0.020 local terms energy: -111.839687 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -337.003464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.003464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.209370 (E_RNA) where: Base-Base interactions energy: -235.860 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.494 local terms energy: -101.855504 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -340.764739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.976281 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -88.032 Base-Backbone interact. energy: 2.472 local terms energy: -105.237563 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -327.369180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959122 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.235 local terms energy: -101.991358 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -22.533 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -426.080936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.080936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.539064 (E_RNA) where: Base-Base interactions energy: -306.816 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.926 local terms energy: -120.796616 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -411.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.700683 (E_RNA) where: Base-Base interactions energy: -276.615 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.549 local terms energy: -137.537108 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. 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: -388.049724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.461678 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.240 local terms energy: -119.093664 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -398.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.888356 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.352 local terms energy: -124.099748 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -37.877 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -387.385022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.385022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.446437 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -120.331 Base-Backbone interact. energy: 0.150 local terms energy: -123.401299 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.627 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -371.393647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393647 (E_RNA) where: Base-Base interactions energy: -248.323 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.213 local terms energy: -122.856842 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -30.770 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -338.168157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.168157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.889892 (E_RNA) where: Base-Base interactions energy: -226.231 where: short stacking energy: -84.675 Base-Backbone interact. energy: 1.763 local terms energy: -114.421397 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -378.778888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.778888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317229 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.009 local terms energy: -113.574742 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -340.155545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.155545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.788784 (E_RNA) where: Base-Base interactions energy: -235.259 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.008 local terms energy: -105.521959 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -310.649070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928377 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.484 local terms energy: -99.629588 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 2.279 (S_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: -420.995251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.706800 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.073 local terms energy: -126.949034 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. 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: -406.202832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.202832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.351889 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -113.668 Base-Backbone interact. energy: -1.333 local terms energy: -124.722472 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -28.973 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -407.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230394 (E_RNA) where: Base-Base interactions energy: -272.845 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.144 local terms energy: -137.242061 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -398.721409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.721409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.260601 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.033 local terms energy: -133.542860 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -402.858710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.858710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.922244 (E_RNA) where: Base-Base interactions energy: -269.698 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.302 local terms energy: -132.922351 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -356.485401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.485401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.040345 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -103.250 Base-Backbone interact. energy: 0.258 local terms energy: -111.835274 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -356.978892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.669585 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.346 local terms energy: -116.757870 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -344.494668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.494668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.777376 (E_RNA) where: Base-Base interactions energy: -241.095 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.391 local terms energy: -103.290940 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -26.994 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -326.114984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.114984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.465930 (E_RNA) where: Base-Base interactions energy: -222.909 where: short stacking energy: -87.580 Base-Backbone interact. energy: -0.410 local terms energy: -103.146678 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -20.923 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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -318.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.200702 (E_RNA) where: Base-Base interactions energy: -218.714 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.698 local terms energy: -100.788475 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -429.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.691271 (E_RNA) where: Base-Base interactions energy: -299.932 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.068 local terms energy: -133.691618 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -406.167062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.167062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.459353 (E_RNA) where: Base-Base interactions energy: -280.381 where: short stacking energy: -125.704 Base-Backbone interact. energy: -1.257 local terms energy: -124.821825 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -401.208767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.208767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.365621 (E_RNA) where: Base-Base interactions energy: -280.352 where: short stacking energy: -113.505 Base-Backbone interact. energy: -0.210 local terms energy: -120.803510 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.188 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -383.849518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.126296 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.154 local terms energy: -129.125880 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -390.359527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484670 (E_RNA) where: Base-Base interactions energy: -273.932 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.685 local terms energy: -115.867425 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -28.300 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -365.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.386837 (E_RNA) where: Base-Base interactions energy: -265.690 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.974 local terms energy: -98.722163 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -24.897 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -355.982952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.982952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.094758 (E_RNA) where: Base-Base interactions energy: -252.491 where: short stacking energy: -102.601 Base-Backbone interact. energy: 0.048 local terms energy: -103.651626 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -350.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.970248 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.314 local terms energy: -99.746713 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -336.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679489 (E_RNA) where: Base-Base interactions energy: -236.151 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.004 local terms energy: -101.523681 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.866 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -316.312122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.895643 (E_RNA) where: Base-Base interactions energy: -216.671 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.407 local terms energy: -105.817615 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 6.584 (S_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: 475 Temperature: 0.900000 Total energy: -428.804402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.804402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.450278 (E_RNA) where: Base-Base interactions energy: -298.799 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.053 local terms energy: -132.597901 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 2.646 (S_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: 475 Temperature: 0.950000 Total energy: -416.657866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.829259 (E_RNA) where: Base-Base interactions energy: -285.895 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.140 local terms energy: -130.793866 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.124 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -386.902421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.210487 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.875 local terms energy: -127.091127 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.094 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -389.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172357 (E_RNA) where: Base-Base interactions energy: -265.013 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.745 local terms energy: -123.414610 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.898 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -392.895460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.284244 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.171 local terms energy: -116.670302 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -372.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.775063 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -105.571 Base-Backbone interact. energy: 1.131 local terms energy: -109.398362 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -25.090 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -362.969055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.660831 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.168 local terms energy: -106.860327 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -28.410 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -364.479317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.479317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947150 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -111.063 Base-Backbone interact. energy: 1.972 local terms energy: -114.915004 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -30.603 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -333.030359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.030359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.571376 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.077 local terms energy: -113.111661 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -310.178105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.178105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780658 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -86.402 Base-Backbone interact. energy: 0.267 local terms energy: -94.249877 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -23.402 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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -438.796146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.561788 (E_RNA) where: Base-Base interactions energy: -296.912 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.599 local terms energy: -143.051039 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.766 (S_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: 476 Temperature: 0.950000 Total energy: -417.190660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.519203 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -125.991 Base-Backbone interact. energy: 0.153 local terms energy: -127.645666 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -397.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.139350 (E_RNA) where: Base-Base interactions energy: -274.464 where: short stacking energy: -112.067 Base-Backbone interact. energy: -1.388 local terms energy: -122.287648 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -375.683709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.683709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.142665 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.046 local terms energy: -122.775197 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -380.705543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.705543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.004228 (E_RNA) where: Base-Base interactions energy: -264.202 where: short stacking energy: -112.969 Base-Backbone interact. energy: 1.966 local terms energy: -118.768229 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -383.900748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587822 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.506 local terms energy: -122.797945 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -374.442639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.779168 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.007 local terms energy: -116.406927 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -35.172 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -354.229741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357596 (E_RNA) where: Base-Base interactions energy: -243.574 where: short stacking energy: -97.843 Base-Backbone interact. energy: 1.550 local terms energy: -112.333948 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -25.790 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -337.330334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.330334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016357 (E_RNA) where: Base-Base interactions energy: -229.511 where: short stacking energy: -98.373 Base-Backbone interact. energy: -1.287 local terms energy: -107.218107 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -300.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.988010 (E_RNA) where: Base-Base interactions energy: -208.956 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.957 local terms energy: -93.075094 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 2.749 (S_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: 477 Temperature: 0.900000 Total energy: -430.256992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.256992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.758632 (E_RNA) where: Base-Base interactions energy: -295.632 where: short stacking energy: -124.336 Base-Backbone interact. energy: -1.163 local terms energy: -134.963680 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 1.502 (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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -398.681769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.119349 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.538 local terms energy: -132.553736 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -409.268883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.268883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.639028 (E_RNA) where: Base-Base interactions energy: -275.789 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.006 local terms energy: -133.843501 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -35.608 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -388.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.316220 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.048 local terms energy: -119.027412 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -375.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.476322 (E_RNA) where: Base-Base interactions energy: -253.921 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.101 local terms energy: -121.454508 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -375.006033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.085546 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.107 local terms energy: -115.284984 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -352.673241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.673241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.434495 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -95.764 Base-Backbone interact. energy: -0.250 local terms energy: -106.652387 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -327.861775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.476256 (E_RNA) where: Base-Base interactions energy: -231.892 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.473 local terms energy: -100.111167 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -325.896389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.896389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.655092 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -99.373 Base-Backbone interact. energy: 2.476 local terms energy: -115.759963 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. 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: -348.987221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.987221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.104926 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.651 local terms energy: -89.454504 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -25.633 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -433.589877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.589877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493960 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.045 local terms energy: -135.309441 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -33.987 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -403.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.563301 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.361 local terms energy: -131.282529 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -389.798361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.970073 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.036 local terms energy: -125.977267 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.433 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -405.140970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.140970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.264038 (E_RNA) where: Base-Base interactions energy: -279.436 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.019 local terms energy: -125.809077 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -35.146 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -384.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881352 (E_RNA) where: Base-Base interactions energy: -265.704 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.077 local terms energy: -119.100789 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -34.929 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -342.176707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493712 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -101.341 Base-Backbone interact. energy: 0.577 local terms energy: -106.664871 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -352.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905117 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -104.237 Base-Backbone interact. energy: -0.004 local terms energy: -113.348307 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -341.625412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.625412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055770 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -107.320 Base-Backbone interact. energy: 0.835 local terms energy: -112.356813 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -32.961 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -342.949693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.949693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.074847 (E_RNA) where: Base-Base interactions energy: -238.477 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.506 local terms energy: -104.091834 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -23.735 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: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -314.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.823548 (E_RNA) where: Base-Base interactions energy: -216.294 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.151 local terms energy: -104.378163 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -423.722251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.722251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.739812 (E_RNA) where: Base-Base interactions energy: -287.830 where: short stacking energy: -128.268 Base-Backbone interact. energy: -1.070 local terms energy: -136.839642 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -36.883 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: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -405.720409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.720409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.921129 (E_RNA) where: Base-Base interactions energy: -284.169 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.726 local terms energy: -121.026041 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -26.008 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -409.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102190 (E_RNA) where: Base-Base interactions energy: -285.050 where: short stacking energy: -115.045 Base-Backbone interact. energy: 1.501 local terms energy: -126.553715 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -27.939 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -387.215545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.474365 (E_RNA) where: Base-Base interactions energy: -260.333 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.691 local terms energy: -126.450031 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -390.528171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692708 (E_RNA) where: Base-Base interactions energy: -270.908 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.005 local terms energy: -120.778878 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 1.165 (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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -361.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.143355 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.068 local terms energy: -116.729538 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -26.324 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -331.956845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192126 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.932 local terms energy: -104.818088 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 3.235 (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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -353.701008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379361 (E_RNA) where: Base-Base interactions energy: -247.040 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.324 local terms energy: -107.014789 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -24.837 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -329.311932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.181976 (E_RNA) where: Base-Base interactions energy: -231.514 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.274 local terms energy: -99.394401 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -307.650488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.650488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843586 (E_RNA) where: Base-Base interactions energy: -213.523 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.405 local terms energy: -98.914915 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 5.193 (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: 480 Temperature: 0.900000 Total energy: -399.232606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.232606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.736025 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.006 local terms energy: -134.683788 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -418.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707510 (E_RNA) where: Base-Base interactions energy: -292.027 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.277 local terms energy: -127.403414 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -402.806992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.806992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912793 (E_RNA) where: Base-Base interactions energy: -272.153 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.011 local terms energy: -130.748607 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -38.700 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -392.539789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.559154 (E_RNA) where: Base-Base interactions energy: -276.553 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.202 local terms energy: -115.804097 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -379.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923347 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.014 local terms energy: -114.897009 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -366.867503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.001110 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.326 local terms energy: -110.470198 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -376.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.419599 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -98.108 Base-Backbone interact. energy: 1.893 local terms energy: -118.728988 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -351.432105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.432105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.546455 (E_RNA) where: Base-Base interactions energy: -241.168 where: short stacking energy: -100.955 Base-Backbone interact. energy: 1.578 local terms energy: -111.956770 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -27.971 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: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -315.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.053251 (E_RNA) where: Base-Base interactions energy: -214.744 where: short stacking energy: -88.861 Base-Backbone interact. energy: 1.092 local terms energy: -107.401629 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -317.447504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.654186 (E_RNA) where: Base-Base interactions energy: -224.627 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.131 local terms energy: -92.896644 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -400.553444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.553444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130651 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -117.303 Base-Backbone interact. energy: 0.281 local terms energy: -133.701862 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -30.380 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -415.440714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.440714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.567123 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.036 local terms energy: -146.626080 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -409.401150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.401150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.874057 (E_RNA) where: Base-Base interactions energy: -286.848 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.477 local terms energy: -126.548798 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -383.275992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.275992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.671678 (E_RNA) where: Base-Base interactions energy: -266.980 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.574 local terms energy: -116.117698 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -365.806495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.981248 (E_RNA) where: Base-Base interactions energy: -250.096 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.214 local terms energy: -115.671418 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -363.825214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904722 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.189 local terms energy: -114.413860 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -339.700780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.700780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.928050 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.097 local terms energy: -106.836752 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -27.514 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -349.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877598 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.219 local terms energy: -107.551051 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -325.160242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197774 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.470 local terms energy: -108.618777 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -340.591871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.591871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.572055 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.095 local terms energy: -107.740407 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -409.719979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.719979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.778355 (E_RNA) where: Base-Base interactions energy: -278.899 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.022 local terms energy: -130.857386 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -32.860 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: 482 Temperature: 0.950000 Total energy: -398.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.109707 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -125.004 Base-Backbone interact. energy: 0.832 local terms energy: -126.260351 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -397.980502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229393 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -112.948 Base-Backbone interact. energy: -1.387 local terms energy: -126.168967 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -29.707 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -413.243542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.243542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.600127 (E_RNA) where: Base-Base interactions energy: -289.438 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.046 local terms energy: -127.116422 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -376.453907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.453907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.043549 (E_RNA) where: Base-Base interactions energy: -249.601 where: short stacking energy: -97.290 Base-Backbone interact. energy: -1.040 local terms energy: -126.403133 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -28.128 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: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -357.989465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.172059 (E_RNA) where: Base-Base interactions energy: -251.914 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.195 local terms energy: -106.063150 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -359.296542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.932071 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.046 local terms energy: -111.749318 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -329.202981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.938026 (E_RNA) where: Base-Base interactions energy: -222.424 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.351 local terms energy: -112.163099 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 5.735 (S_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: 482 Temperature: 1.300000 Total energy: -344.560100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458995 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.028 local terms energy: -109.250453 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -29.641 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -342.093483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.093483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.249837 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.474 local terms energy: -99.043868 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -21.479 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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -410.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.370474 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.002 local terms energy: -131.806871 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -400.564005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.564005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796990 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -113.000 Base-Backbone interact. energy: 0.545 local terms energy: -120.928520 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.993 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -392.640095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.640095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.095573 (E_RNA) where: Base-Base interactions energy: -264.436 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.003 local terms energy: -128.656574 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -411.475577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.122673 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.585 local terms energy: -117.601617 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -369.251494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.284483 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.995 local terms energy: -113.555424 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -369.682234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682234 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.308 local terms energy: -117.107668 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -28.892 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -363.423430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.423430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.565191 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -100.897 Base-Backbone interact. energy: -1.418 local terms energy: -108.290039 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -340.259550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.259550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.079707 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.267 local terms energy: -106.758301 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -341.915222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.380238 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -89.716 Base-Backbone interact. energy: 0.017 local terms energy: -106.838725 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.954 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -335.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.591428 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.166 local terms energy: -98.682275 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -20.997 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -399.763006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.117360 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.010 local terms energy: -135.682445 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -388.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121773 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -114.897 Base-Backbone interact. energy: 0.589 local terms energy: -118.676414 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -415.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.290801 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.111 local terms energy: -121.533940 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -376.931112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.931112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.062337 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.234 local terms energy: -121.709003 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -393.410688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438889 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.898 local terms energy: -116.081085 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -30.987 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -365.558980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.558980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.656664 (E_RNA) where: Base-Base interactions energy: -256.531 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.255 local terms energy: -108.870948 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -17.695 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -350.557118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.557118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.682876 (E_RNA) where: Base-Base interactions energy: -241.446 where: short stacking energy: -89.269 Base-Backbone interact. energy: -1.111 local terms energy: -108.125380 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -21.614 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -359.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727357 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.013 local terms energy: -111.219623 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -29.914 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -348.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.894871 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -100.560 Base-Backbone interact. energy: 0.004 local terms energy: -113.706505 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.970 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: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -301.931925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.931925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.753616 (E_RNA) where: Base-Base interactions energy: -210.692 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.014 local terms energy: -92.047538 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -18.545 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -407.645907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.645907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.028650 (E_RNA) where: Base-Base interactions energy: -275.728 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.304 local terms energy: -131.996641 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -30.985 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -431.296929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.296929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.019798 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.195 local terms energy: -125.784269 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1.723 (S_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: 485 Temperature: 1.000000 Total energy: -380.810513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183526 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -109.640 Base-Backbone interact. energy: 0.606 local terms energy: -121.086186 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -424.189232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.189232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.314908 (E_RNA) where: Base-Base interactions energy: -287.839 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.178 local terms energy: -136.297984 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -356.903028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292541 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -102.883 Base-Backbone interact. energy: -1.345 local terms energy: -100.846529 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -23.094 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -365.898300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.898300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.331830 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -87.591 Base-Backbone interact. energy: -1.130 local terms energy: -113.954056 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -357.340721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.522151 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.252 local terms energy: -106.820877 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -331.896466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.896466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.916144 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.144 local terms energy: -104.378837 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -326.866022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.866022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.743365 (E_RNA) where: Base-Base interactions energy: -229.735 where: short stacking energy: -103.461 Base-Backbone interact. energy: 0.954 local terms energy: -99.962430 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -25.597 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: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -328.607950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.607950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.310500 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.320 local terms energy: -107.915870 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.738 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -434.953415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.953415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.241179 (E_RNA) where: Base-Base interactions energy: -298.337 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.090 local terms energy: -137.814103 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -398.064307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124208 (E_RNA) where: Base-Base interactions energy: -270.061 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.130 local terms energy: -127.933832 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -408.057655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.057655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.161440 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -113.888 Base-Backbone interact. energy: 1.120 local terms energy: -140.330261 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -35.991 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -377.800275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.935207 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.179 local terms energy: -115.665172 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -374.009641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.126750 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -101.062 Base-Backbone interact. energy: -0.964 local terms energy: -119.817311 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -365.859561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.859561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921090 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -100.871 Base-Backbone interact. energy: 1.228 local terms energy: -120.115322 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -357.424239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.424239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653535 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.008 local terms energy: -109.536950 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -30.777 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -348.771872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.771872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951884 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.897 local terms energy: -110.993370 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -22.941 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -313.781276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.781276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.282521 (E_RNA) where: Base-Base interactions energy: -220.829 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.079 local terms energy: -95.374615 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -317.956622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.956622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.643453 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.425 local terms energy: -95.021621 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -439.464443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.464443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.772092 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.141 local terms energy: -124.492893 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -404.903995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.068948 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.038 local terms energy: -129.031697 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -35.583 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: 487 Temperature: 1.000000 Total energy: -402.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.186800 (E_RNA) where: Base-Base interactions energy: -278.540 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.138 local terms energy: -124.508131 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -386.436700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.436700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634953 (E_RNA) where: Base-Base interactions energy: -264.158 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.426 local terms energy: -122.051027 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.971 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -380.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685910 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.907 local terms energy: -123.600701 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -26.804 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -378.900088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.900088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.920883 (E_RNA) where: Base-Base interactions energy: -256.523 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.134 local terms energy: -122.263994 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -362.327024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372587 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -104.952 Base-Backbone interact. energy: -1.014 local terms energy: -110.751163 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -343.710455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.080037 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.113 local terms energy: -106.412498 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -23.768 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: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -316.264303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.264303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376613 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.087 local terms energy: -101.466393 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -351.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.264082 (E_RNA) where: Base-Base interactions energy: -242.737 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.423 local terms energy: -108.104474 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.883 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -405.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.768116 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.009 local terms energy: -136.143269 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.179 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -423.590180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.590180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.119259 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.282 local terms energy: -128.193930 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -393.207660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.207660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.384727 (E_RNA) where: Base-Base interactions energy: -272.858 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.279 local terms energy: -120.805868 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -388.844440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952978 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.023 local terms energy: -125.798921 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -32.197 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -380.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099320 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.341 local terms energy: -123.016934 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -377.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364553 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.220 local terms energy: -125.804414 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -26.218 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: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -368.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.899302 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.804 local terms energy: -118.223584 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -347.231869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246582 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -88.022 Base-Backbone interact. energy: 0.638 local terms energy: -113.952692 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -23.610 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -349.042444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.429838 (E_RNA) where: Base-Base interactions energy: -241.556 where: short stacking energy: -102.505 Base-Backbone interact. energy: 0.224 local terms energy: -108.098217 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -313.469699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.469699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.968618 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.293 local terms energy: -97.574758 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 6.499 (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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -408.938357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.938357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.163172 (E_RNA) where: Base-Base interactions energy: -279.122 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.056 local terms energy: -129.985086 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -428.728914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.728914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.836045 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.005 local terms energy: -123.012384 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -385.483439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.483439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678590 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -103.325 Base-Backbone interact. energy: 0.126 local terms energy: -119.772990 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -27.509 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -391.331103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377677 (E_RNA) where: Base-Base interactions energy: -287.362 where: short stacking energy: -121.028 Base-Backbone interact. energy: 0.589 local terms energy: -104.604150 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -371.712710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.756124 (E_RNA) where: Base-Base interactions energy: -257.787 where: short stacking energy: -102.647 Base-Backbone interact. energy: 0.393 local terms energy: -114.362401 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -370.151368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.151368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602928 (E_RNA) where: Base-Base interactions energy: -259.965 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.167 local terms energy: -110.471270 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -364.304403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.304403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614163 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -106.430 Base-Backbone interact. energy: -1.004 local terms energy: -109.605450 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -358.434705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.548852 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.033 local terms energy: -111.222435 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -27.118 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: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -342.572278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797312 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.346 local terms energy: -99.494192 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -334.047503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.047503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469130 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.126 local terms energy: -102.495111 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 1.422 (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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -429.755575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.755575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647135 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.184 local terms energy: -137.659500 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -399.562765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.562765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.630534 (E_RNA) where: Base-Base interactions energy: -275.344 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.096 local terms energy: -124.190067 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -34.634 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -399.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.556027 (E_RNA) where: Base-Base interactions energy: -267.765 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.204 local terms energy: -131.587152 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -389.241356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734359 (E_RNA) where: Base-Base interactions energy: -264.370 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.324 local terms energy: -125.040188 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -28.946 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: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -366.463417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.463417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.467060 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.416 local terms energy: -109.723879 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.572 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -374.106980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.504389 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -111.893 Base-Backbone interact. energy: 0.026 local terms energy: -118.373036 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -378.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.547781 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.090 local terms energy: -111.534957 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -333.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.971925 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.135 local terms energy: -113.244602 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -351.081494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.081494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254427 (E_RNA) where: Base-Base interactions energy: -241.843 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.564 local terms energy: -108.847395 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -329.048299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.048299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630565 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.782 local terms energy: -102.544966 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.248 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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -432.819230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.819230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.148276 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -121.113 Base-Backbone interact. energy: 0.382 local terms energy: -132.509677 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -397.651664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.651664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750515 (E_RNA) where: Base-Base interactions energy: -280.784 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.172 local terms energy: -116.795026 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -27.529 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -405.592386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.663666 (E_RNA) where: Base-Base interactions energy: -278.658 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.386 local terms energy: -126.620542 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -390.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414534 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.413 local terms energy: -118.594499 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -392.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915269 (E_RNA) where: Base-Base interactions energy: -273.830 where: short stacking energy: -112.584 Base-Backbone interact. energy: -1.649 local terms energy: -117.436291 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -31.230 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -382.218022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534913 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -109.048 Base-Backbone interact. energy: -1.029 local terms energy: -112.945418 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -383.571607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109628 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.652 local terms energy: -121.145997 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -351.329626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.329626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.824254 (E_RNA) where: Base-Base interactions energy: -234.971 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.385 local terms energy: -116.467648 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -28.213 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: 491 Temperature: 1.300000 Total energy: -328.009640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.009640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467867 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -89.175 Base-Backbone interact. energy: 0.869 local terms energy: -99.137281 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -331.018166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272363 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.211 local terms energy: -101.502951 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -433.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.916853 (E_RNA) where: Base-Base interactions energy: -295.819 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.184 local terms energy: -138.913820 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -402.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509233 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.209 local terms energy: -122.286202 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -25.625 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -398.015384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.015384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.075576 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.373 local terms energy: -130.659070 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -397.774112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.774112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281168 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -120.655 Base-Backbone interact. energy: -1.093 local terms energy: -120.379493 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -36.878 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -391.269671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.416336 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -104.350 Base-Backbone interact. energy: -1.127 local terms energy: -117.095810 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -378.096216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.096216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.531207 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.751 local terms energy: -114.866229 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -368.197982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.518851 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.147 local terms energy: -117.675817 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -30.029 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -356.012169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.242030 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.594 local terms energy: -105.972927 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -342.028728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.028728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.204001 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.202 local terms energy: -118.455116 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -326.454431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.454431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.560764 (E_RNA) where: Base-Base interactions energy: -226.787 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.291 local terms energy: -102.482765 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -421.015051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.795883 (E_RNA) where: Base-Base interactions energy: -287.129 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.133 local terms energy: -134.533366 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -34.246 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -409.437034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.437034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.589127 (E_RNA) where: Base-Base interactions energy: -279.476 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.058 local terms energy: -130.055277 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.190 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -397.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246469 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -124.317 Base-Backbone interact. energy: -0.003 local terms energy: -129.572585 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -385.940785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.999993 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.104 local terms energy: -117.224253 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -386.913278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.913278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.438776 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.261 local terms energy: -131.051084 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -381.062595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.872026 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.268 local terms energy: -117.758312 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -35.801 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -372.343590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.343590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.851761 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.781 local terms energy: -108.956989 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -32.276 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -355.720194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.720194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.294641 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -104.377 Base-Backbone interact. energy: 1.302 local terms energy: -111.568732 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 2.574 (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: 493 Temperature: 1.300000 Total energy: -360.738146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879197 (E_RNA) where: Base-Base interactions energy: -250.057 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.436 local terms energy: -110.386455 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -335.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558033 (E_RNA) where: Base-Base interactions energy: -229.948 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.161 local terms energy: -106.449435 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -25.352 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -416.796213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.796213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.478995 (E_RNA) where: Base-Base interactions energy: -280.995 where: short stacking energy: -112.403 Base-Backbone interact. energy: -1.055 local terms energy: -135.429738 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -407.040212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.040212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.181660 (E_RNA) where: Base-Base interactions energy: -277.535 where: short stacking energy: -124.397 Base-Backbone interact. energy: 0.696 local terms energy: -130.342378 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -397.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622502 (E_RNA) where: Base-Base interactions energy: -274.172 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.154 local terms energy: -123.297257 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.343 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -397.089348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.089348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.190472 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.009 local terms energy: -128.431507 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -381.383723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.383723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.519130 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.111 local terms energy: -127.146264 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -374.777093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825582 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.130 local terms energy: -114.791975 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -32.785 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -351.001817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642183 (E_RNA) where: Base-Base interactions energy: -241.256 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.015 local terms energy: -113.371664 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -357.043235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.272683 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -96.914 Base-Backbone interact. energy: 0.427 local terms energy: -110.944920 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -338.849848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.871787 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.137 local terms energy: -107.722803 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -327.675462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.431392 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.019 local terms energy: -107.763659 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -23.653 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -416.738260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.738260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.660406 (E_RNA) where: Base-Base interactions energy: -291.552 where: short stacking energy: -129.500 Base-Backbone interact. energy: 0.269 local terms energy: -126.377752 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -408.743045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.743045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850067 (E_RNA) where: Base-Base interactions energy: -287.768 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.013 local terms energy: -121.068359 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -403.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746982 (E_RNA) where: Base-Base interactions energy: -279.440 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.011 local terms energy: -124.296135 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -36.599 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: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -385.474044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614495 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.340 local terms energy: -122.685441 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -29.877 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: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -384.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370771 (E_RNA) where: Base-Base interactions energy: -267.077 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.166 local terms energy: -117.127044 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -374.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.308681 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.321 local terms energy: -119.173345 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 1.032 (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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -366.684925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.684925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842447 (E_RNA) where: Base-Base interactions energy: -249.288 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.101 local terms energy: -117.453218 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -347.429867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.429867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696926 (E_RNA) where: Base-Base interactions energy: -234.591 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.093 local terms energy: -113.013410 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -349.884986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.884986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.913911 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -99.327 Base-Backbone interact. energy: -1.770 local terms energy: -91.664897 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -332.750050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.750050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.240783 (E_RNA) where: Base-Base interactions energy: -219.472 where: short stacking energy: -85.450 Base-Backbone interact. energy: -1.554 local terms energy: -112.214334 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -422.880250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.981462 (E_RNA) where: Base-Base interactions energy: -286.504 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.172 local terms energy: -136.305844 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -31.406 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: 496 Temperature: 0.950000 Total energy: -415.818103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360766 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.009 local terms energy: -135.214628 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.543 (S_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: 496 Temperature: 1.000000 Total energy: -397.329341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.329341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401696 (E_RNA) where: Base-Base interactions energy: -279.043 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.061 local terms energy: -118.297981 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -381.996095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.089187 (E_RNA) where: Base-Base interactions energy: -269.491 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.093 local terms energy: -112.505625 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -30.471 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -376.118807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.118807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337298 (E_RNA) where: Base-Base interactions energy: -266.022 where: short stacking energy: -116.310 Base-Backbone interact. energy: 0.448 local terms energy: -110.762428 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -28.312 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -377.306896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.844595 (E_RNA) where: Base-Base interactions energy: -268.953 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.100 local terms energy: -109.791591 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -34.157 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -334.828696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.828696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.734750 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.123 local terms energy: -102.664143 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -26.272 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: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -350.033972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.033972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.218065 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -103.480 Base-Backbone interact. energy: 0.382 local terms energy: -111.830845 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -23.785 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -332.520329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036040 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.168 local terms energy: -95.997890 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -326.443946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.443946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572161 (E_RNA) where: Base-Base interactions energy: -238.056 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.194 local terms energy: -88.321741 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -26.215 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: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -416.926335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.926335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.995451 (E_RNA) where: Base-Base interactions energy: -293.565 where: short stacking energy: -115.464 Base-Backbone interact. energy: -1.181 local terms energy: -122.249197 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -30.223 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -405.223952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.223952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.866513 (E_RNA) where: Base-Base interactions energy: -286.419 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.082 local terms energy: -119.365119 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.131 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -400.275886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.275886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.462881 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.004 local terms energy: -123.634197 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 2.187 (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: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -390.240243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255641 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -113.344 Base-Backbone interact. energy: 0.145 local terms energy: -123.061713 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -29.210 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -379.570229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020932 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.267 local terms energy: -130.104754 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.716 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -384.156813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.156813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.898788 (E_RNA) where: Base-Base interactions energy: -280.365 where: short stacking energy: -115.003 Base-Backbone interact. energy: -0.166 local terms energy: -105.367567 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -32.615 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -350.402131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049672 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.549 local terms energy: -97.556314 where: bonds (distance) C4'-P energy: -5.954 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 1.648 (S_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: 497 Temperature: 1.250000 Total energy: -351.108516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.804550 (E_RNA) where: Base-Base interactions energy: -246.118 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.008 local terms energy: -105.678600 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -334.768905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.768905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.933217 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -100.216 Base-Backbone interact. energy: 0.582 local terms energy: -94.649248 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -20.540 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -336.348800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.691154 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -95.270 Base-Backbone interact. energy: -1.239 local terms energy: -90.185597 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -418.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.390405 (E_RNA) where: Base-Base interactions energy: -281.787 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.098 local terms energy: -137.504806 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.155 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -423.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.744821 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.506 local terms energy: -123.591770 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -396.128401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.128401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.280321 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -111.602 Base-Backbone interact. energy: 0.075 local terms energy: -123.583165 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -405.888024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.888024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.139077 (E_RNA) where: Base-Base interactions energy: -286.489 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.351 local terms energy: -120.298796 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -377.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104413 (E_RNA) where: Base-Base interactions energy: -255.091 where: short stacking energy: -100.088 Base-Backbone interact. energy: -1.133 local terms energy: -124.880101 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -363.713363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.713363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070455 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.151 local terms energy: -110.856238 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -28.032 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -356.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240923 (E_RNA) where: Base-Base interactions energy: -242.621 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.533 local terms energy: -114.087830 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -23.385 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -347.508266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.124562 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.014 local terms energy: -107.935158 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -355.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227244 (E_RNA) where: Base-Base interactions energy: -253.148 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.497 local terms energy: -102.582107 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.470 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: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -324.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481410 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.308 local terms energy: -99.613235 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -419.513611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.513611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.756734 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.173 local terms energy: -135.186838 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -33.452 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: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -415.814313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.814313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.012703 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -119.159 Base-Backbone interact. energy: 0.152 local terms energy: -133.709990 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -399.541183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.541183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.951807 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.305 local terms energy: -129.550819 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -30.606 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -403.263754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.263754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.018527 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.113 local terms energy: -119.570949 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -382.758148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.758148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.534758 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -112.232 Base-Backbone interact. energy: 1.311 local terms energy: -117.071596 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -28.835 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -361.691281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958814 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -108.140 Base-Backbone interact. energy: 0.800 local terms energy: -111.443752 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -358.973784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.115479 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.123 local terms energy: -106.230446 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -360.242627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.242627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.863422 (E_RNA) where: Base-Base interactions energy: -250.330 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.073 local terms energy: -110.460871 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -329.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.921274 (E_RNA) where: Base-Base interactions energy: -241.497 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.212 local terms energy: -88.212524 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -341.239003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.239003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631768 (E_RNA) where: Base-Base interactions energy: -233.526 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.098 local terms energy: -108.007065 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.752 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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -404.303515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.303515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.533282 (E_RNA) where: Base-Base interactions energy: -277.979 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.033 local terms energy: -126.521914 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -35.455 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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -409.129885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.129885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.349652 (E_RNA) where: Base-Base interactions energy: -274.217 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.404 local terms energy: -134.727995 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.223 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -406.331093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.331093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.391355 (E_RNA) where: Base-Base interactions energy: -289.895 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.338 local terms energy: -116.157738 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -380.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859698 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -100.209 Base-Backbone interact. energy: 0.043 local terms energy: -115.050286 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -362.123273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293642 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.159 local terms energy: -106.312149 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -369.201362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.201362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147955 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.154 local terms energy: -121.723570 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -357.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.372013 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.490 local terms energy: -100.196671 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -359.850656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.850656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107956 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -104.394 Base-Backbone interact. energy: 0.620 local terms energy: -112.013447 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.666 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -352.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.511592 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.390 local terms energy: -99.283469 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -26.907 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -300.594274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.816798 (E_RNA) where: Base-Base interactions energy: -202.018 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.124 local terms energy: -99.674571 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -412.522145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.656735 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.352 local terms energy: -129.205017 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -407.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.865983 (E_RNA) where: Base-Base interactions energy: -283.821 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.969 local terms energy: -123.075524 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.345 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -408.550739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.550739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.696334 (E_RNA) where: Base-Base interactions energy: -282.876 where: short stacking energy: -118.967 Base-Backbone interact. energy: 0.008 local terms energy: -125.829037 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -32.410 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -390.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.191554 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.093 local terms energy: -133.993175 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -383.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546157 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -107.628 Base-Backbone interact. energy: 0.111 local terms energy: -120.387959 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -371.075728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110062 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.627 local terms energy: -121.787928 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 3.034 (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: 501 Temperature: 1.200000 Total energy: -359.600179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.600179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.843256 (E_RNA) where: Base-Base interactions energy: -243.082 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.364 local terms energy: -116.396700 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -355.426276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.426276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.538790 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.239 local terms energy: -113.274250 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -24.333 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -350.362128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295012 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.466 local terms energy: -101.249293 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.933 (S_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: 501 Temperature: 1.350000 Total energy: -304.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.925028 (E_RNA) where: Base-Base interactions energy: -210.592 where: short stacking energy: -87.066 Base-Backbone interact. energy: -0.304 local terms energy: -95.029700 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21302949 moves confirmed later: 23973325 all moves confirmed: 45276274 percent of confirmed moves: 5.659534 current total energy: -367.273725 recalc. total energy: -367.273725 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21241100 moves confirmed later: 23871997 all moves confirmed: 45113097 percent of confirmed moves: 5.639137 current total energy: -378.505124 recalc. total energy: -378.505124 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21094946 moves confirmed later: 23730525 all moves confirmed: 44825471 percent of confirmed moves: 5.603184 current total energy: -381.075821 recalc. total energy: -381.075821 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20890517 moves confirmed later: 23402929 all moves confirmed: 44293446 percent of confirmed moves: 5.536681 current total energy: -343.193459 recalc. total energy: -343.193459 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20808719 moves confirmed later: 23335866 all moves confirmed: 44144585 percent of confirmed moves: 5.518073 current total energy: -331.233459 recalc. total energy: -331.233459 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20408428 moves confirmed later: 22850641 all moves confirmed: 43259069 percent of confirmed moves: 5.407384 current total energy: -277.551694 recalc. total energy: -277.551694 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21843593 moves confirmed later: 24690021 all moves confirmed: 46533614 percent of confirmed moves: 5.816702 current total energy: -284.679458 recalc. total energy: -284.679458 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20798737 moves confirmed later: 23312386 all moves confirmed: 44111123 percent of confirmed moves: 5.513890 current total energy: -282.471881 recalc. total energy: -282.471881 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21616555 moves confirmed later: 24397201 all moves confirmed: 46013756 percent of confirmed moves: 5.751720 current total energy: -310.976114 recalc. total energy: -310.976114 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20690946 moves confirmed later: 23211723 all moves confirmed: 43902669 percent of confirmed moves: 5.487834 current total energy: -262.004792 recalc. total energy: -262.004792 out arg RESULTS//1/Researcher-569bc741_01 Time of doing 8000000 iterations: 5359.671 seconds